Diff of the two buildlogs: -- --- b1/build.log 2024-11-05 15:11:59.547643446 +0000 +++ b2/build.log 2024-11-05 18:18:48.756605177 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Dec 8 08:49:54 -12 2025 -I: pbuilder-time-stamp: 1765226994 +I: Current time: Wed Nov 6 05:12:11 +14 2024 +I: pbuilder-time-stamp: 1730819531 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -39,52 +39,84 @@ dpkg-source: info: applying add-support-for-loong64.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3770655/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Nov 5 15:12 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.32(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='0eea7ce9863d4adbb2954b7a6c36a03f' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3770655' - PS1='# ' - PS2='> ' + INVOCATION_ID=adcb78259f114e00a480d62e61b9fe48 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2829885 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.P0homzf4/pbuilderrc_Hn6i --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.P0homzf4/b1 --logfile b1/build.log gromacs_2024.3-2.dsc' - SUDO_GID='111' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.P0homzf4/pbuilderrc_1UDd --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.P0homzf4/b2 --logfile b2/build.log gromacs_2024.3-2.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos15-amd64 6.10.11+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.10.11-1~bpo12+1 (2024-10-03) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-26-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.112-1 (2024-09-30) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 4 2024 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3770655/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 4 21:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -570,7 +602,7 @@ Get: 366 http://deb.debian.org/debian trixie/main amd64 texlive-latex-recommended all 2024.20240829-2 [8845 kB] Get: 367 http://deb.debian.org/debian trixie/main amd64 texlive-pictures all 2024.20240829-2 [17.0 MB] Get: 368 http://deb.debian.org/debian trixie/main amd64 texlive-latex-extra all 2024.20240829-1 [20.9 MB] -Fetched 491 MB in 6s (81.6 MB/s) +Fetched 491 MB in 11s (43.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19970 files and directories currently installed.) @@ -1755,8 +1787,8 @@ Setting up tzdata (2024a-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Dec 8 20:51:30 UTC 2025. -Universal Time is now: Mon Dec 8 20:51:30 UTC 2025. +Local time is now: Tue Nov 5 15:16:47 UTC 2024. +Universal Time is now: Tue Nov 5 15:16:47 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b1) ... @@ -2265,7 +2297,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2024.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2024.3-2_source.changes +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2024.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2024.3-2_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2024.3-2 dpkg-buildpackage: info: source distribution unstable @@ -2405,12 +2441,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2473,8 +2509,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (13.2s) --- Generating done (0.7s) +-- Configuring done (61.8s) +-- Generating done (2.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.3/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2024.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.3-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2602,12 +2638,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2670,8 +2706,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (13.3s) --- Generating done (0.8s) +-- Configuring done (101.8s) +-- Generating done (9.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.3/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.3-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2803,12 +2839,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2879,8 +2915,8 @@ -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (30.7s) --- Generating done (0.9s) +-- Configuring done (130.8s) +-- Generating done (4.2s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.3/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.3-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -3012,12 +3048,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -3080,12 +3116,12 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (26.7s) --- Generating done (0.9s) +-- Configuring done (59.7s) +-- Generating done (1.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.3/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j42 -C build/basic +/usr/bin/make -j20 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/basic/CMakeFiles /build/reproducible-path/gromacs-2024.3/build/basic//CMakeFiles/progress.marks @@ -3095,181 +3131,198 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options 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-I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 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directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/atomic.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/lock.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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'/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/gmx_arpack.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/tmpi_malloc.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarmodule.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparams.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 5%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_system.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_tcl.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 0%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript.cpp @@ -3279,27 +3332,10 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 3%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 3%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 3%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 5%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 7%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 9%] Built target pulling @@ -3310,32 +3346,34 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidesimulationworkload.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/constraintelement.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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'/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include 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/usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/nosehooverchains.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 13%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/propagator.cpp @@ -3348,8 +3386,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 13%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 13%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 15%] Built target modularsimulator @@ -3383,6 +3419,15 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.3/build/basic/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/keyvaluetree.cpp @@ -3403,18 +3448,10 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/stringutil.cpp -In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.3/build/basic/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp @@ -3446,7 +3483,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/share/template /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/share/template /build/reproducible-path/gromacs-2024.3/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic 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-std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2024.3/share/template/template.cpp +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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'/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/interactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 92%] Built target gmx +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/simulationstate.cpp @@ -4224,12 +4263,9 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include 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CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include 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-Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/convertGmxToNblib.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/setup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 92%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib 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template cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 @@ -4243,19 +4279,19 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 98%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples 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'/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.3/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' @@ -4267,188 +4303,205 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/cmake -E cmake_progress_start 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/scanner.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwlzh.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwt.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwlzh.c /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/tmpi_malloc.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/errhandler.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/huffman.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_abf.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs 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-isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/p2p_wait.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_alchlambda.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra 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/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/comm.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/reduce.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvar_neuralnetworkcompute.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 0%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/event.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/gather.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_volmaps.cpp -[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvargrid.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparse.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy.cpp -[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_io.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 0%] Built target mdrun_objlib +[ 5%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_tcl.cpp @@ -4457,58 +4510,41 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript_commands_bias.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 7%] Built target options cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 3%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 3%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 3%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 5%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 7%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidegpuusage.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/constraintelement.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/expandedensembleelement.cpp @@ -4525,6 +4561,8 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/simulatoralgorithm.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 9%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/trajectoryelement.cpp @@ -4532,8 +4570,6 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' [ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 13%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -4565,6 +4601,15 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include 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-O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/keyvaluetree.cpp @@ -4587,16 +4632,8 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/textreader.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp @@ -4627,7 +4664,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp @@ -5356,43 +5392,46 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/resourceassignment.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/context.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/md.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/resourceassignment.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/gmxapi.cpp 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/session.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/system.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 94%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/calculator.cpp @@ -5400,9 +5439,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/setup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 94%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_d.so.0 -o ../../lib/libgmxapi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_d.so.0.4.0 ../../lib/libgmxapi_d.so.0 ../../lib/libgmxapi_d.so @@ -5416,15 +5452,15 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 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src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory 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Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 0%] Built target scanner +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 0%] Built target scanner +[ 0%] Built target release-version-info +[ 0%] Built target energyanalysis [ 0%] Built target mdrun_objlib -[ 0%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 1%] Built target linearalgebra [ 1%] Built target tng_io_obj -[ 1%] Built target energyanalysis +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 4%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 1%] Built target release-version-info -[ 4%] Built target thread_mpi [ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 6%] Built target pulling +[ 9%] Built target colvars_objlib /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 9%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' @@ -5593,10 +5629,10 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 64%] Built target gmxapi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 64%] Built target gmxapi [ 66%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -5605,8 +5641,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -5614,8 +5650,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 66%] Built target argon-forces-integration [ 67%] Built target methane-water-integration -[ 67%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.3/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2024.3/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5676,403 +5712,509 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/tests/mpitest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external 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/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include 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'/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/bonded.cpp +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2024.3/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 68%] Built target utility-mpi-test +/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src 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directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/terminationhelper.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/device_availability.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/arrayref.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +[ 70%] Built target domdec-mpi-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/pairs.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 70%] Built target domdec-test +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft.cpp -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests/extents.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target fft-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpformat.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +[ 71%] Built target mdrunutility-test-shared +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target testutils-test +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target density_fitting_applied_forces-test +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" 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-DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/freeenergyparameters.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target nbnxm-test +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests/kernel_test.cpp +[ 71%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" +[ 71%] Built target restraintpotential-test +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 70%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests/kernelsetup.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests/timing.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/tests/forcebuffers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 70%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/index.cpp +[ 71%] Built target taskassignment-test +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 70%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/mtop.cpp +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/tests/pull.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 70%] Built target compat-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/mshift.cpp -[ 70%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/base.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 70%] Built target domdec-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests && /usr/bin/c++ 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests/mockhardwaretopology.cpp +[ 71%] Built target listed_forces-test +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 70%] Built target pull-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/dofit.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pme.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target gpu_utils-test cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 71%] Built target fft-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 71%] Built target pull-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/settle.cpp +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests/entropy.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -6080,6 +6222,12 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/bitmask32.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 71%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -6087,6 +6235,15 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/bitmask64.cpp +[ 72%] Built target pbcutil-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -6094,58 +6251,9 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constrtestdata.cpp +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd_math.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 72%] Built target topology-test -cd 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/option.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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'/build/reproducible-path/gromacs-2024.3/build/basic' +[ 74%] Built target random-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" +[ 74%] Built target mdtypes-test +/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make 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'/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests/correlationdataset.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/fixedcapacityvector.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 74%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build -[ 72%] Built target table-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests/expfit.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/energyterm.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 74%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -6203,149 +6343,43 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF 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CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 74%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/devicetransfers.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 74%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/energyoutput.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 74%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd_vector_operations.cpp -make[4]: Leaving directory 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests/trjconv.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 74%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/updategroupscog.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 74%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/biasstate.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/repeatingsection.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/treesupport.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests/convert-tpr.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/cstringutil.cpp +[ 75%] Built target pdb2gmx3-test +[ 75%] Built target awh-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make 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-isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/multidimarray.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 75%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp -make[4]: Leaving 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Built target mdtypes-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -6353,26 +6387,12 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/indexutil.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd 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-DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/nbsearch.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/enumerationhelpers.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 77%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/logger.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/helpwriting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 77%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend -[ 77%] Built target gpu_utils-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/setbothtime.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/filetypes.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 79%] Built target mdlib-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -6406,37 +6458,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/setstarttime.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/outputfiles.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 77%] Built target ewald-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/poscalc.cpp +[ 81%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -6487,6 +6507,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +[ 81%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/template_mp.cpp /usr/bin/make -f 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/textreader.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 81%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -6501,7 +6542,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/selectioncollection.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 81%] Built target tool-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/orires.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 82%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6518,11 +6584,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" 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/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/setatoms.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 83%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/mrcdensitymap.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' @@ -6530,22 +6601,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/multisimtest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 79%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/rerun.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 81%] Built target awh-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/keyvaluetreetransform.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/listoflists.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -[ 81%] Built target analysisdata-test-shared +[ 83%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6553,40 +6609,62 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem 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'/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ 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+cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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target coordinateio-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 85%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -6594,23 +6672,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/initialconstraints.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/simple_mdrun.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 85%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/freeenergy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6628,29 +6724,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 82%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 85%] Built target mdlib-test +[ 87%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -6658,34 +6741,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/virtualsites.cpp -[ 85%] Built target fileio-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/stringutil.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/template_mp.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 86%] Built target mdrun-io-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 make[4]: Leaving directory 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-I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/typetraits.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" 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"CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 87%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -6693,8 +6761,7 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow/tests/workflow.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 86%] Built target minimize-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -6702,35 +6769,44 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" 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-I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 86%] Built target mdrun-multisim-test +[ 87%] Built target mdrun-non-integrator-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 86%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/stopsignaler.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 87%] Built target selection-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -[ 86%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include 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"CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 87%] Built target fileio-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" 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api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests/setup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 90%] Built target math-test +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 86%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2024.3/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 86%] Built target options-test +[ 90%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -6793,198 +6860,167 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/gmxcalculator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include 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-DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +[ 90%] Built target mdrun-fep-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/nbkernelsystem.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpformat.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -[ 89%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 90%] Built target mdrun-rotation-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 89%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 91%] Built target mdrun-io-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" -[ 89%] Built target mdrun-coordination-constraints-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpmanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -[ 89%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 89%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/typetests.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 89%] Built target selection-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 89%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/calculator.cpp +[ 91%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/helpers.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/arraydata.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/histogram.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 89%] Built target nblib-tpr-test +[ 91%] Built target nblib-util-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp +[ 91%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/kernels.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 91%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp +[ 91%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/calculator.cpp +[ 91%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd 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/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/transformations.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 91%] Built target mdrun-coordination-constraints-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlineparser.cpp +[ 93%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 93%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c 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/build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 89%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/select.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 94%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external 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CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/pargs.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 90%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 90%] Built target mdrunutility-mpi-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 90%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 90%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 93%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 94%] Built target commandline-test +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' [ 94%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 95%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 -[ 97%] Built target math-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 98%] Built target nblib-setup-test +[ 95%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" 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CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 98%] Built target trajectoryanalysis-test cd /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' @@ -7041,7 +7077,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7055,7 +7091,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2096625390 +1: Setting the LD random seed to -205804051 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7078,10 +7114,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.1 +1: Time: 4.886 2.443 200.0 1: (ns/day) (hour/ns) -1: Performance: 54.580 0.440 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (280 ms) +1: Performance: 0.207 115.827 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (3069 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7100,7 +7136,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7114,7 +7150,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1149248521 +1: Setting the LD random seed to -549978145 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7137,10 +7173,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.017 0.008 199.1 +1: Time: 4.576 2.288 200.0 1: (ns/day) (hour/ns) -1: Performance: 59.887 0.401 -1: [ OK ] GmxApiTest.RunnerBasicMD (275 ms) +1: Performance: 0.221 108.463 +1: [ OK ] GmxApiTest.RunnerBasicMD (3017 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7159,7 +7195,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7177,7 +7213,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -29363201 +1: Setting the LD random seed to -1073767247 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7200,10 +7236,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.010 199.2 +1: Time: 3.297 1.648 200.0 1: (ns/day) (hour/ns) -1: Performance: 344.391 0.070 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 2.150 11.164 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7221,10 +7257,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.017 0.009 199.2 +1: Time: 3.754 1.877 200.0 1: (ns/day) (hour/ns) -1: Performance: 410.210 0.059 -1: [ OK ] GmxApiTest.RunnerReinitialize (266 ms) +1: Performance: 1.888 12.712 +1: [ OK ] GmxApiTest.RunnerReinitialize (4253 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7243,7 +7279,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7257,7 +7293,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1375774917 +1: Setting the LD random seed to -249859077 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7280,14 +7316,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.015 0.007 199.0 +1: Time: 0.361 0.181 199.9 1: (ns/day) (hour/ns) -1: Performance: 67.996 0.353 +1: Performance: 2.801 8.570 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7322,11 +7358,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.014 0.007 199.5 +1: Time: 0.841 0.421 200.0 1: (ns/day) (hour/ns) -1: Performance: 71.862 0.334 +1: Performance: 1.203 19.944 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (253 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (1224 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7347,7 +7383,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: @@ -7361,7 +7397,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -73729 +1: Setting the LD random seed to -755013633 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7384,10 +7420,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.015 0.008 199.0 +1: Time: 0.036 0.018 198.9 1: (ns/day) (hour/ns) -1: Performance: 109.861 0.218 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 46.457 0.517 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7405,10 +7441,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.338 0.669 200.0 +1: Time: 0.039 0.020 199.0 1: (ns/day) (hour/ns) -1: Performance: 0.504 47.580 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (980 ms) +1: Performance: 17.300 1.387 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (737 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7427,7 +7463,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1086918662 +1: Setting the LD random seed to -1107366337 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7446,17 +7482,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (196 ms) +1: [ OK ] GmxApiTest.SystemConstruction (413 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2253 ms total) +1: [----------] 9 tests from GmxApiTest (12716 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2302 ms total) +1: [==========] 9 tests from 1 test suite ran. (12834 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.32 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 12.86 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7484,7 +7520,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1196036 +2: Setting the LD random seed to -2113541 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7503,7 +7539,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (195 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (453 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7522,7 +7558,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -89220104 +2: Setting the LD random seed to -1949106268 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7541,13 +7577,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (392 ms) -2: [----------] 2 tests from GmxApiTest (588 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (414 ms) +2: [----------] 2 tests from GmxApiTest (868 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (626 ms total) +2: [==========] 2 tests from 1 test suite ran. (934 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.64 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.96 sec test 3 Start 3: NbLibListedForcesTests @@ -7572,8 +7608,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) -3: [----------] 8 tests from NBlibTest (14 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (24 ms) +3: [----------] 8 tests from NBlibTest (24 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7630,8 +7666,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (12 ms) +3: [----------] 1 test from LinearChainDataFixture (12 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7711,9 +7747,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (16 ms total) +3: [==========] 44 tests from 22 test suites ran. (40 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.06 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7724,7 +7760,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7733,7 +7769,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -7786,7 +7822,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/87 Test #6: NbLibUtilTests ............................ Passed 0.01 sec + 6/87 Test #6: NbLibUtilTests ............................ Passed 0.02 sec test 7 Start 7: NbLibSetupTests @@ -7921,9 +7957,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/87 Test #7: NbLibSetupTests ........................... Passed 0.06 sec + 7/87 Test #7: NbLibSetupTests ........................... Passed 0.11 sec test 8 Start 8: NbLibTprTests @@ -7966,7 +8002,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (36 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -8010,7 +8046,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (4 ms) +8: [ OK ] TprReaderTest.Spc2Reads (19 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8044,7 +8080,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (24 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -8078,13 +8114,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (25 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (31 ms) +8: [----------] 4 tests from TprReaderTest (112 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (56 ms total) +8: [==========] 4 tests from 1 test suite ran. (197 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.07 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.22 sec test 9 Start 9: NbLibIntegrationTests @@ -8099,11 +8135,11 @@ 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (1 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) +9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (1 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem @@ -8134,12 +8170,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (4 ms total) +9: [----------] 20 tests from NBlibTest (7 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (4 ms total) +9: [==========] 20 tests from 1 test suite ran. (7 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 Start 10: NbLibIntegratorTests @@ -8156,7 +8192,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec +10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -8179,18 +8215,18 @@ 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput -11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (1 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData -11: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) +11: [ OK ] ReferenceDataTest.HandlesSimpleData (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesPresenceChecks @@ -8230,11 +8266,11 @@ 11: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 11: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings -11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) +11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) +11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 11: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -8256,8 +8292,8 @@ 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (4 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (3 ms) +11: [----------] 34 tests from ReferenceDataTest (14 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8291,17 +8327,17 @@ 11: [ RUN ] XvgTests.CreateFile 11: [ OK ] XvgTests.CreateFile (0 ms) 11: [ RUN ] XvgTests.CheckMissing -11: [ OK ] XvgTests.CheckMissing (0 ms) +11: [ OK ] XvgTests.CheckMissing (1 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (0 ms total) +11: [----------] 4 tests from XvgTests (2 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (7 ms total) +11: [==========] 59 tests from 5 test suites ran. (20 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.04 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8312,13 +8348,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -8968,10 +9004,10 @@ 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules -13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) +13: [ OK ] TreeValueTransformTest.ScopedTransformRules (1 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -9013,8 +9049,8 @@ 13: [ RUN ] LoggerTest.LogsToMultipleFiles 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile -13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (0 ms total) +13: [ OK ] LoggerTest.LogsToStreamAndFile (1 ms) +13: [----------] 7 tests from LoggerTest (3 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9294,7 +9330,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9314,12 +9350,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (5 ms total) +13: [==========] 400 tests from 62 test suites ran. (11 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/87 Test #13: UtilityUnitTests .......................... Passed 0.02 sec +13/87 Test #13: UtilityUnitTests .......................... Passed 0.04 sec test 14 Start 14: UtilityMpiUnitTests @@ -9330,15 +9366,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (2 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -9391,7 +9427,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 @@ -9491,8 +9527,8 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (1 ms) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9510,9 +9546,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (6 ms total) +15: [==========] 78 tests from 2 test suites ran. (14 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.02 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.04 sec test 16 Start 16: MdlibUnitTest @@ -9671,45 +9707,45 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (12 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (14 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (11 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (28 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (3 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (38 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9854,9 +9890,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (6 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -9864,18 +9900,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (24 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -9947,7 +9983,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 @@ -9965,7 +10001,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 @@ -9981,7 +10017,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 @@ -10099,7 +10135,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 @@ -10123,7 +10159,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 @@ -10158,7 +10194,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (22 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10220,7 +10256,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 @@ -10246,7 +10282,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 @@ -10258,7 +10294,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 @@ -10384,7 +10420,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 @@ -10412,7 +10448,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 @@ -10441,7 +10477,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (20 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10495,7 +10531,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 @@ -10611,7 +10647,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 @@ -10633,7 +10669,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 @@ -10687,7 +10723,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 @@ -10724,7 +10760,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (22 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -10762,7 +10798,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 @@ -10902,7 +10938,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 @@ -10944,7 +10980,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 @@ -11007,7 +11043,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (17 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11027,7 +11063,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 @@ -11049,7 +11085,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 @@ -11109,7 +11145,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 @@ -11201,7 +11237,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 @@ -11259,7 +11295,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 @@ -11290,7 +11326,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (11 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (20 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11380,7 +11416,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 @@ -11462,7 +11498,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 @@ -11512,7 +11548,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 @@ -11526,7 +11562,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 @@ -11542,7 +11578,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 @@ -11573,7 +11609,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (19 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11593,21 +11629,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +16: [----------] 13 tests from WithParameters/SettleTest (9 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (122 ms total) +16: [==========] 999 tests from 25 test suites ran. (228 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 0.21 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 0.43 sec test 17 Start 17: AwhTest @@ -11627,27 +11663,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (0 ms total) +17: [ OK ] biasGridTest.neighborhood (1 ms) +17: [----------] 1 test from biasGridTest (1 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (3 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (2 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms) +17: [----------] 2 tests from BiasSharingTest (8 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -11655,18 +11691,18 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (8 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11682,28 +11718,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (9 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (8 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (9 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (30 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (34 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (39 ms total) +17: [==========] 27 tests from 10 test suites ran. (98 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.05 sec +17/87 Test #17: AwhTest ................................... Passed 0.12 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11763,7 +11799,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11808,7 +11844,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -19: Setting the LD random seed to -1077580001 +19: Setting the LD random seed to -366168065 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11819,7 +11855,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11844,7 +11880,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -19: Setting the LD random seed to -36944257 +19: Setting the LD random seed to 2144722299 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11855,7 +11891,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11880,7 +11916,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -19: Setting the LD random seed to -542384143 +19: Setting the LD random seed to -105418001 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11891,7 +11927,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11916,7 +11952,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -19: Setting the LD random seed to -626000141 +19: Setting the LD random seed to -2179714 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11936,7 +11972,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -11972,7 +12008,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -19: Setting the LD random seed to -135004681 +19: Setting the LD random seed to 1801977855 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11994,7 +12030,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (18 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12018,7 +12054,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -19: Setting the LD random seed to -139467492 +19: Setting the LD random seed to -1545 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12030,8 +12066,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (32 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (6 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (53 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12051,8 +12087,8 @@ 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (1 ms total) +19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (1 ms) +19: [----------] 9 tests from QMMMOptionsTest (2 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12065,9 +12101,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (33 ms total) +19: [==========] 21 tests from 5 test suites ran. (57 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12101,7 +12137,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -546576577 +20: Setting the LD random seed to -268435468 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12112,7 +12148,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12137,7 +12173,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to 1998971902 +20: Setting the LD random seed to -84050413 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12148,7 +12184,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12173,7 +12209,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -1093288194 +20: Setting the LD random seed to -69216769 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12184,7 +12220,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (10 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12209,7 +12245,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -1368133665 +20: Setting the LD random seed to 1006075755 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12220,8 +12256,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (13 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (33 ms total) 20: 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -12261,7 +12297,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -41980201 +20: Setting the LD random seed to -566495394 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12272,8 +12308,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) -20: [----------] 5 tests from ColvarsOptionsTest (3 ms total) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (14 ms) +20: [----------] 5 tests from ColvarsOptionsTest (15 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12302,7 +12338,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -1094481 +20: Setting the LD random seed to 486471643 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12313,7 +12349,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12338,7 +12374,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -838910465 +20: Setting the LD random seed to -117440523 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12349,7 +12385,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12374,7 +12410,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -630807 +20: Setting the LD random seed to 2012708635 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12385,7 +12421,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (13 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (60 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12410,7 +12446,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -20: Setting the LD random seed to -1883534341 +20: Setting the LD random seed to -37126145 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12430,13 +12466,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (17 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (37 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (63 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (135 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 15 tests from 4 test suites ran. (54 ms total) +20: [==========] 15 tests from 4 test suites ran. (184 ms total) 20: [ PASSED ] 15 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.06 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.21 sec test 21 Start 21: AppliedForcesUnitTest @@ -12457,7 +12493,7 @@ 21: [----------] Global test environment tear-down 21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.01 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.02 sec test 22 Start 22: ListedForcesTest @@ -12510,12 +12546,12 @@ 22: [ RUN ] Bond/ListedForcesTest.Ifunc/20 22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/21 -22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/22 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (7 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -12537,7 +12573,7 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/8 22: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (1 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/10 22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/11 @@ -12584,7 +12620,7 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (10 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -12623,7 +12659,7 @@ 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -12641,7 +12677,7 @@ 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (2 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 @@ -12650,7 +12686,7 @@ 22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +22: [----------] 12 tests from Polarize/ListedForcesTest (3 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -12672,7 +12708,7 @@ 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (1 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 @@ -12689,7 +12725,7 @@ 22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -12734,7 +12770,7 @@ 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -12755,12 +12791,12 @@ 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (15 ms total) +22: [==========] 132 tests from 9 test suites ran. (37 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.03 sec +22/87 Test #22: ListedForcesTest .......................... Passed 0.08 sec test 23 Start 23: NbnxmTests @@ -12814,13 +12850,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (7 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (7 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -12850,86 +12886,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (7 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (9 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (7 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (9 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) -23: [----------] 60 tests from NbnxmKernelTest (123 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +23: [----------] 60 tests from NbnxmKernelTest (224 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -12939,9 +12975,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (123 ms total) +23: [==========] 80 tests from 3 test suites ran. (225 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.16 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.33 sec test 24 Start 24: CommandLineUnitTests @@ -12956,7 +12992,7 @@ 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) 24: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest @@ -12974,7 +13010,7 @@ 24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -13087,15 +13123,15 @@ 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) +24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (1 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (3 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (5 ms total) +24: [==========] 60 tests from 7 test suites ran. (9 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.02 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.03 sec test 25 Start 25: DomDecTests @@ -13131,7 +13167,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.01 sec +25/87 Test #25: DomDecTests ............................... Passed 0.02 sec test 26 Start 26: DomDecMpiTests @@ -13142,19 +13178,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (6 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (5 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -26: [----------] 4 tests from HaloExchangeTest (1 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (2 ms) +26: [----------] 4 tests from HaloExchangeTest (14 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (1 ms total) +26: [==========] 4 tests from 1 test suite ran. (14 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.05 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.12 sec test 27 Start 27: EwaldUnitTests @@ -13192,13 +13228,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -13210,11 +13246,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -13248,7 +13284,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline @@ -13260,15 +13296,15 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -13282,11 +13318,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -13300,13 +13336,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (10 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -13318,11 +13354,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -13338,7 +13374,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline @@ -13358,7 +13394,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -13368,15 +13404,15 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -13386,16 +13422,16 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (81 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (143 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13475,7 +13511,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13654,7 +13690,7 @@ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (10 ms total) +27: [----------] 64 tests from Pme_SolveTest (18 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13670,7 +13706,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13686,7 +13722,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13718,7 +13754,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13785,7 +13821,7 @@ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (9 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13817,7 +13853,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (13 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13916,7 +13952,7 @@ 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (22 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13964,7 +14000,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14175,7 +14211,7 @@ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (15 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -14197,7 +14233,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (10 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms @@ -14225,7 +14261,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms @@ -14259,7 +14295,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom @@ -14322,7 +14358,7 @@ 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (11 ms total) +27: [----------] 72 tests from Pme_GatherTest (33 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -14332,38 +14368,38 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (6 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 @@ -14371,25 +14407,25 @@ 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (35 ms total) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (60 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (159 ms total) +27: [==========] 407 tests from 9 test suites ran. (307 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14488,7 +14524,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 0.22 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 0.42 sec test 28 Start 28: FFTUnitTests @@ -14499,15 +14535,15 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (7 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (12 ms) -28: [----------] 2 tests from ManyFFTTest (17 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (24 ms) +28: [----------] 2 tests from ManyFFTTest (32 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -28: [----------] 1 test from FFTTest (3 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (6 ms) +28: [----------] 1 test from FFTTest (6 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -14515,11 +14551,11 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -14527,22 +14563,22 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (13 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (24 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (18 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (45 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (3 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (47 ms total) +28: [==========] 15 tests from 4 test suites ran. (87 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.10 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.20 sec test 29 Start 29: GpuUtilsUnitTests @@ -14746,9 +14782,9 @@ 29: [----------] 4 tests from AllocatorTest/3 (0 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 64 tests from 22 test suites ran. (0 ms total) +29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.04 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.11 sec test 30 Start 30: HardwareUnitTests @@ -14759,19 +14795,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (4 ms) -30: [----------] 1 test from CpuInfoTest (4 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (34 ms) +30: [----------] 1 test from CpuInfoTest (34 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (24 ms) +30: [ OK ] HardwareTopologyTest.Execute (54 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (28 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (56 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (28 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (46 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (19 ms) -30: [----------] 4 tests from HardwareTopologyTest (100 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (44 ms) +30: [----------] 4 tests from HardwareTopologyTest (201 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -14780,7 +14816,7 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (78 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -14789,11 +14825,11 @@ 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (80 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -14802,7 +14838,7 @@ 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -14813,8 +14849,8 @@ 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -14823,13 +14859,13 @@ 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (115 ms total) +30: [==========] 21 tests from 9 test suites ran. (327 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.13 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 0.35 sec test 31 Start 31: MathUnitTests @@ -14928,9 +14964,9 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (29 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (29 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -14939,7 +14975,7 @@ 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (36 ms total) +31: [----------] 14 tests from DensitySimilarityTest (62 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -15561,9 +15597,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (39 ms total) +31: [==========] 304 tests from 38 test suites ran. (66 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.05 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.09 sec test 32 Start 32: MdrunUtilityUnitTests @@ -15612,7 +15648,7 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -15620,12 +15656,12 @@ 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (1 ms total) +32: [----------] 17 tests from ThreadAffinityTest (4 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (1 ms total) +32: [==========] 21 tests from 2 test suites ran. (4 ms total) 32: [ PASSED ] 21 tests. -32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec +32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -15636,40 +15672,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (3 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (10 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (9 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (10 ms total) +33: [==========] 13 tests from 2 test suites ran. (19 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.03 sec test 34 Start 34: MDSpanTests @@ -15766,7 +15802,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 32 tests from 7 test suites ran. (0 ms total) 34: [ PASSED ] 32 tests. -34/87 Test #34: MDSpanTests ............................... Passed 0.01 sec +34/87 Test #34: MDSpanTests ............................... Passed 0.02 sec test 35 Start 35: MdtypesUnitTest @@ -15799,10 +15835,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (286 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (546 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (416 ms) -35: [----------] 2 tests from CheckpointDataTest (702 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (94 ms) +35: [----------] 2 tests from CheckpointDataTest (641 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -15991,9 +16027,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (704 ms total) +35: [==========] 97 tests from 7 test suites ran. (643 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.71 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.66 sec test 36 Start 36: OnlineHelpUnitTests @@ -16056,12 +16092,12 @@ 36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles 36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -36: [----------] 11 tests from HelpWriterContextTest (0 ms total) +36: [----------] 11 tests from HelpWriterContextTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (1 ms total) +36: [==========] 22 tests from 4 test suites ran. (2 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.01 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.02 sec test 37 Start 37: OptionsUnitTests @@ -16344,12 +16380,12 @@ 37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption 37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (0 ms total) +37: [----------] 7 tests from TreeValueSupportTest (1 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (3 ms total) +37: [==========] 111 tests from 18 test suites ran. (4 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.01 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.03 sec test 38 Start 38: PbcutilUnitTest @@ -16434,7 +16470,7 @@ 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 @@ -16445,12 +16481,12 @@ 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (7 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (4 ms total) +38: [==========] 37 tests from 5 test suites ran. (8 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.01 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.03 sec test 39 Start 39: RandomUnitTests @@ -16578,9 +16614,9 @@ 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (1 ms total) +39: [==========] 44 tests from 10 test suites ran. (3 ms total) 39: [ PASSED ] 44 tests. -39/87 Test #39: RandomUnitTests ........................... Passed 0.01 sec +39/87 Test #39: RandomUnitTests ........................... Passed 0.03 sec test 40 Start 40: RestraintTests @@ -16597,7 +16633,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.01 sec +40/87 Test #40: RestraintTests ............................ Passed 0.02 sec test 41 Start 41: TableUnitTests @@ -16608,11 +16644,11 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (7 ms) +41: [ OK ] SplineTableTest/0.LJ12 (13 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection 41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -16620,42 +16656,42 @@ 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (25 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (30 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (2 ms) +41: [ OK ] SplineTableTest/0.Simd (5 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -41: [----------] 10 tests from SplineTableTest/0 (47 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (24 ms) +41: [----------] 10 tests from SplineTableTest/0 (103 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/1.Sinc 41: [ OK ] SplineTableTest/1.Sinc (0 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (0 ms) +41: [ OK ] SplineTableTest/1.LJ12 (1 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection -41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (3 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (3 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (0 ms) +41: [ OK ] SplineTableTest/1.Simd (1 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -41: [----------] 10 tests from SplineTableTest/1 (8 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (3 ms) +41: [----------] 10 tests from SplineTableTest/1 (18 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (56 ms total) +41: [==========] 20 tests from 2 test suites ran. (121 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.07 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.14 sec test 42 Start 42: TaskAssignmentUnitTests @@ -16679,7 +16715,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.02 sec test 43 Start 43: GmxTimingTests @@ -16706,7 +16742,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 6 tests from 1 test suite ran. (1 ms total) 43: [ PASSED ] 6 tests. -43/87 Test #43: GmxTimingTests ............................ Passed 0.01 sec +43/87 Test #43: GmxTimingTests ............................ Passed 0.02 sec test 44 Start 44: TopologyTest @@ -16760,7 +16796,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16772,7 +16808,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (1 ms) +44: [ OK ] IndexTest.WriteIndexWorks (3 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16784,8 +16820,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) -44: [----------] 3 tests from IndexTest (7 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) +44: [----------] 3 tests from IndexTest (11 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -16813,7 +16849,7 @@ 44: [ RUN ] StringTableTest.CanAccessWithBracket 44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange -44: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) +44: [ OK ] StringTableTest.ThrowsOutOfRange (1 ms) 44: [ RUN ] StringTableTest.StringCompareIsCorrect 44: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 44: [ RUN ] StringTableTest.AddTwoDistinctEntries @@ -16832,7 +16868,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (2 ms total) +44: [----------] 13 tests from StringTableTest (3 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -16970,7 +17006,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 @@ -17079,15 +17115,15 @@ 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (8 ms total) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (18 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (18 ms total) +44: [==========] 153 tests from 10 test suites ran. (33 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.03 sec +44/87 Test #44: TopologyTest .............................. Passed 0.05 sec test 45 Start 45: PullTest @@ -17122,7 +17158,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.01 sec +45/87 Test #45: PullTest .................................. Passed 0.02 sec test 46 Start 46: SimdUnitTests @@ -17525,23 +17561,23 @@ 46: [ RUN ] SimdMathTest.sqrtUnsafe 46: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 46: [ RUN ] SimdMathTest.inv -46: [ OK ] SimdMathTest.inv (1 ms) +46: [ OK ] SimdMathTest.inv (2 ms) 46: [ RUN ] SimdMathTest.maskzInv 46: [ OK ] SimdMathTest.maskzInv (0 ms) 46: [ RUN ] SimdMathTest.cbrt 46: [ OK ] SimdMathTest.cbrt (0 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (0 ms) +46: [ OK ] SimdMathTest.invcbrt (1 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log 46: [ OK ] SimdMathTest.log (0 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (0 ms) +46: [ OK ] SimdMathTest.exp2 (2 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (0 ms) +46: [ OK ] SimdMathTest.exp (2 ms) 46: [ RUN ] SimdMathTest.expUnsafe 46: [ OK ] SimdMathTest.expUnsafe (0 ms) 46: [ RUN ] SimdMathTest.pow @@ -17549,15 +17585,15 @@ 46: [ RUN ] SimdMathTest.powUnsafe 46: [ OK ] SimdMathTest.powUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (0 ms) +46: [ OK ] SimdMathTest.erf (1 ms) 46: [ RUN ] SimdMathTest.erfc -46: [ OK ] SimdMathTest.erfc (0 ms) +46: [ OK ] SimdMathTest.erfc (1 ms) 46: [ RUN ] SimdMathTest.sin -46: [ OK ] SimdMathTest.sin (0 ms) +46: [ OK ] SimdMathTest.sin (1 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (0 ms) +46: [ OK ] SimdMathTest.cos (1 ms) 46: [ RUN ] SimdMathTest.tan -46: [ OK ] SimdMathTest.tan (0 ms) +46: [ OK ] SimdMathTest.tan (1 ms) 46: [ RUN ] SimdMathTest.asin 46: [ OK ] SimdMathTest.asin (0 ms) 46: [ RUN ] SimdMathTest.acos @@ -17579,21 +17615,21 @@ 46: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.invSingleAccuracy -46: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy 46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy 46: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy -46: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracy @@ -17601,15 +17637,15 @@ 46: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erfSingleAccuracy -46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy -46: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy -46: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy 46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -17622,7 +17658,7 @@ 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (22 ms total) +46: [----------] 56 tests from SimdMathTest (51 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -17774,9 +17810,9 @@ 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 288 tests from 22 test suites ran. (23 ms total) +46: [==========] 288 tests from 22 test suites ran. (53 ms total) 46: [ PASSED ] 288 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.04 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.08 sec test 47 Start 47: CompatibilityHelpersTests @@ -17824,7 +17860,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.02 sec test 48 Start 48: GmxAnaTest @@ -17861,7 +17897,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (447 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (779 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -17876,8 +17912,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (206 ms) -48: [----------] 2 tests from GmxChiTest (729 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (396 ms) +48: [----------] 2 tests from GmxChiTest (1319 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -17891,7 +17927,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (13 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17903,7 +17939,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 48: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17915,7 +17951,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17927,7 +17963,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +48: [ OK ] MindistTest.mindistPicksUpContacts (2 ms) 48: [ RUN ] MindistTest.ngWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17952,7 +17988,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (0 ms) +48: [ OK ] MindistTest.groupWorks (1 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17964,7 +18000,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.maxDistWorks (0 ms) +48: [ OK ] MindistTest.maxDistWorks (1 ms) 48: [ RUN ] MindistTest.noPbcWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17988,7 +18024,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.resPerTimeWorks (1 ms) +48: [ OK ] MindistTest.resPerTimeWorks (0 ms) 48: [ RUN ] MindistTest.matrixWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18001,7 +18037,7 @@ 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (13 ms total) +48: [----------] 10 tests from MindistTest (23 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -18011,14 +18047,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18026,7 +18062,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18034,14 +18070,14 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18071,7 +18107,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18094,7 +18130,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18165,7 +18201,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18188,13 +18224,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (14 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (23 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 29 tests from 4 test suites ran. (758 ms total) +48: [==========] 29 tests from 4 test suites ran. (1367 ms total) 48: [ PASSED ] 29 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 0.78 sec +48/87 Test #48: GmxAnaTest ................................ Passed 1.40 sec test 49 Start 49: GmxPreprocessTests @@ -18205,11 +18241,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (0 ms) +49: [ OK ] GenconfTest.nbox_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works 49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -18223,8 +18259,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (1 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (5 ms) +49: [----------] 4 tests from GenconfTest (8 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -18274,7 +18310,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to 988871423 +49: Setting the LD random seed to -134383617 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18292,7 +18328,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (199 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (423 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -18324,7 +18360,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 49: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -1629635591 +49: Setting the LD random seed to 1073217151 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18339,8 +18375,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (181 ms) -49: [----------] 2 tests from GenionTest (380 ms total) +49: [ OK ] GenionTest.NoIonPlacement (350 ms) +49: [----------] 2 tests from GenionTest (774 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -18428,7 +18464,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -49: Setting the LD random seed to 1105199031 +49: Setting the LD random seed to -428098087 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -18436,7 +18472,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -1074400257 +49: Setting gen_seed to -555947138 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -18452,8 +18488,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) -49: [----------] 1 test from GromppDirectiveTest (2 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (6 ms) +49: [----------] 1 test from GromppDirectiveTest (6 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -18486,7 +18522,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -18520,7 +18556,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18552,7 +18588,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18587,7 +18623,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -18622,8 +18658,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -49: [----------] 5 tests from InsertMoleculesTest (6 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) +49: [----------] 5 tests from InsertMoleculesTest (12 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -18656,34 +18692,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (4 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (8 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (7 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (3 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -18709,7 +18745,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -18760,7 +18796,7 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (2 ms) 49: [ RUN ] GetIrTest.MtsCheckSDNotSupported 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -18771,46 +18807,46 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +49: [ OK ] GetIrTest.MtsCheckSDNotSupported (3 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (3 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (1 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (3 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (3 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (8 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (1 ms) +49: [ OK ] GetIrTest.AcceptsMimic (3 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -18824,7 +18860,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (3 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -18847,7 +18883,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -18871,15 +18907,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -18889,7 +18925,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -18927,10 +18963,10 @@ 49: 49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -49: [----------] 35 tests from GetIrTest (58 ms total) +49: [----------] 35 tests from GetIrTest (113 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -18972,7 +19008,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (2 ms) +49: [ OK ] SolvateTest.cs_box_Works (4 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19014,7 +19050,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (12 ms) +49: [ OK ] SolvateTest.cs_cp_Works (21 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19058,7 +19094,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (61 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (23 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19101,7 +19137,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (8 ms) +49: [ OK ] SolvateTest.shell_Works (11 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19147,7 +19183,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (192 ms) +49: [ OK ] SolvateTest.update_Topology_Works (93 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -19187,8 +19223,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -49: [----------] 6 tests from SolvateTest (283 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (7 ms) +49: [----------] 6 tests from SolvateTest (163 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -19201,25 +19237,25 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (4 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19231,25 +19267,25 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 49: 49: Select a group for output: @@ -19259,7 +19295,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 49: 49: Select a group for output: @@ -19269,7 +19305,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (4 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 49: 49: Select a group for output: @@ -19279,7 +19315,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 49: 49: Select a group for output: @@ -19289,7 +19325,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 49: 49: Select a group for output: @@ -19299,7 +19335,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 49: 49: Select a group for output: @@ -19352,7 +19388,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19365,7 +19401,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19378,7 +19414,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19391,7 +19427,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19417,7 +19453,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19430,7 +19466,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19443,7 +19479,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19456,7 +19492,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19476,7 +19512,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19496,7 +19532,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19516,7 +19552,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19536,7 +19572,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19576,7 +19612,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19596,7 +19632,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19636,7 +19672,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19655,7 +19691,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (4 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19674,7 +19710,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19693,7 +19729,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19712,7 +19748,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19731,7 +19767,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19769,7 +19805,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19807,8 +19843,8 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (72 ms total) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) +49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (131 ms total) 49: 49: [----------] 16 tests from CorrectVelocity/MaxwellTest 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -19822,13 +19858,13 @@ 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 @@ -19843,12 +19879,12 @@ 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (14 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 138 tests from 13 test suites ran. (815 ms total) +49: [==========] 138 tests from 13 test suites ran. (1226 ms total) 49: [ PASSED ] 138 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 0.83 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 1.25 sec test 50 Start 50: Pdb2gmx1Test @@ -19937,7 +19973,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20020,7 +20056,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20099,7 +20135,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20180,7 +20216,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20263,7 +20299,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20346,7 +20382,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20432,7 +20468,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20514,7 +20550,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20598,7 +20634,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20684,7 +20720,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (127 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20764,7 +20800,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (72 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20847,7 +20883,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (106 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20926,7 +20962,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (177 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21007,7 +21043,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (287 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21090,7 +21126,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (244 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21173,7 +21209,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21259,7 +21295,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21341,7 +21377,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21425,7 +21461,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21511,7 +21547,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (108 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21591,7 +21627,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21674,7 +21710,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (172 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21753,7 +21789,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (390 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21834,7 +21870,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (118 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21917,7 +21953,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (103 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22000,7 +22036,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22086,7 +22122,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22168,7 +22204,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22252,7 +22288,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22338,13 +22374,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (716 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2820 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (716 ms total) +50: [==========] 30 tests from 1 test suite ran. (2820 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.73 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 2.84 sec test 51 Start 51: Pdb2gmx2Test @@ -22569,7 +22605,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22788,7 +22824,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (121 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (57 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23003,7 +23039,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (184 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23220,7 +23256,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (511 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23439,7 +23475,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (245 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23658,7 +23694,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (216 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23880,7 +23916,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (218 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24098,7 +24134,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (451 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24318,7 +24354,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (259 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24540,7 +24576,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (261 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24756,7 +24792,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (274 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24975,7 +25011,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25190,7 +25226,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (88 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (60 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25407,7 +25443,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25626,7 +25662,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25845,7 +25881,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26067,7 +26103,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (68 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26285,7 +26321,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26505,7 +26541,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (71 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26727,8 +26763,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (3054 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (120 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (1309 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -26956,7 +26992,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (78 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27185,7 +27221,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (93 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27410,7 +27446,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27637,7 +27673,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (95 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27866,7 +27902,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (142 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28095,7 +28131,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (126 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28327,7 +28363,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (95 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28555,7 +28591,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (80 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28785,7 +28821,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (71 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29017,7 +29053,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (123 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29243,7 +29279,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29472,7 +29508,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29697,7 +29733,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29924,7 +29960,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (54 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30153,7 +30189,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (96 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30382,7 +30418,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (263 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30614,7 +30650,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30842,7 +30878,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31072,7 +31108,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31304,13 +31340,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (504 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (1812 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (3558 ms total) +51: [==========] 40 tests from 2 test suites ran. (3122 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 3.57 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 3.14 sec test 52 Start 52: Pdb2gmx3Test @@ -31410,7 +31446,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -31504,7 +31540,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (65 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -31594,7 +31630,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (52 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -31686,7 +31722,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (50 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -31780,7 +31816,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (125 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -31874,7 +31910,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (97 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -31971,7 +32007,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (119 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -32064,7 +32100,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (273 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (73 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -32159,7 +32195,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (250 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (118 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -32256,8 +32292,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (297 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (1083 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (283 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (1049 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -32335,8 +32371,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (25 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (31 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (28 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (28 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -32436,7 +32472,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (100 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -32537,7 +32573,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (131 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -32634,7 +32670,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (156 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -32733,7 +32769,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (107 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (258 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -32834,7 +32870,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (325 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -32921,7 +32957,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (176 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33022,7 +33058,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (375 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33126,7 +33162,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (161 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33226,7 +33262,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (167 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33328,7 +33364,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (256 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33432,7 +33468,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (340 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33522,8 +33558,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (576 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (78 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (2530 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -33637,7 +33673,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (24 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (314 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33831,7 +33867,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (36 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -33943,7 +33979,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (247 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -34137,7 +34173,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (482 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -34255,7 +34291,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (399 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -34493,7 +34529,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (623 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -34599,7 +34635,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (173 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -34750,8 +34786,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (180 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (293 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (2570 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -34895,7 +34931,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (207 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -35037,7 +35073,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (263 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -35179,7 +35215,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (152 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -35321,8 +35357,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (65 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (179 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (802 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -35579,7 +35615,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (404 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (358 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -35666,7 +35702,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (163 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -35846,7 +35882,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (269 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (578 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -35933,13 +35969,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (766 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (283 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (1385 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (2705 ms total) +52: [==========] 39 tests from 6 test suites ran. (8366 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 2.72 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 8.41 sec test 53 Start 53: CorrelationsTest @@ -35950,26 +35986,26 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (48 ms) +53: [ OK ] AutocorrTest.EacNormal (95 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (26 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (61 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (55 ms) +53: [ OK ] AutocorrTest.EacCos (102 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (81 ms) +53: [ OK ] AutocorrTest.EacVector (251 ms) 53: [ RUN ] AutocorrTest.EacRcross -53: [ OK ] AutocorrTest.EacRcross (1 ms) +53: [ OK ] AutocorrTest.EacRcross (77 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (79 ms) +53: [ OK ] AutocorrTest.EacP0 (158 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (83 ms) +53: [ OK ] AutocorrTest.EacP1 (127 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (164 ms) +53: [ OK ] AutocorrTest.EacP2 (307 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (2 ms) +53: [ OK ] AutocorrTest.EacP3 (65 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (83 ms) -53: [----------] 10 tests from AutocorrTest (627 ms total) +53: [ OK ] AutocorrTest.EacP4 (107 ms) +53: [----------] 10 tests from AutocorrTest (1356 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 @@ -35977,22 +36013,22 @@ 53: [ RUN ] ExpfitTest.EffnEXP2 53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (11 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (12 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (3 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (8 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (26 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (1 ms) +53: [ OK ] ExpfitTest.EffnERF (2 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (1 ms) +53: [ OK ] ExpfitTest.EffnERREST (2 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (3 ms) +53: [ OK ] ExpfitTest.EffnVAC (9 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (8 ms) -53: [----------] 10 tests from ExpfitTest (37 ms total) +53: [ OK ] ExpfitTest.EffnPRES (18 ms) +53: [----------] 10 tests from ExpfitTest (79 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -36000,9 +36036,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (669 ms total) +53: [==========] 21 tests from 3 test suites ran. (1440 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 0.68 sec +53/87 Test #53: CorrelationsTest .......................... Passed 1.55 sec test 54 Start 54: AnalysisDataUnitTests @@ -36037,7 +36073,7 @@ 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -36075,7 +36111,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -36094,7 +36130,7 @@ 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -36120,14 +36156,14 @@ 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (2 ms total) +54: [----------] 6 tests from AverageModuleTest (3 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -36151,7 +36187,7 @@ 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +54: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -36160,7 +36196,7 @@ 54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +54: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -36180,11 +36216,11 @@ 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +54: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest -54: [ OK ] LifetimeModuleTest.BasicTest (1 ms) +54: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 54: [ RUN ] LifetimeModuleTest.CumulativeTest 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets @@ -36192,9 +36228,9 @@ 54: [----------] 3 tests from LifetimeModuleTest (1 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (15 ms total) +54: [==========] 69 tests from 14 test suites ran. (23 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.03 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.15 sec test 55 Start 55: CoordinateIOTests @@ -36215,8 +36251,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) -55: [----------] 1 test from OutputSelectorDeathTest (2 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (81 ms) +55: [----------] 1 test from OutputSelectorDeathTest (81 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -36230,7 +36266,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36242,7 +36278,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36254,7 +36290,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36276,10 +36312,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (7 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (16 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -36328,7 +36364,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +55: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) 55: [ RUN ] SetAtomsTest.AddsNewAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36340,7 +36376,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36352,7 +36388,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) 55: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36364,7 +36400,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36376,8 +36412,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -55: [----------] 5 tests from SetAtomsTest (5 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) +55: [----------] 5 tests from SetAtomsTest (13 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -36410,7 +36446,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (5 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36422,7 +36458,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36434,7 +36470,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36446,7 +36482,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36458,7 +36494,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36470,8 +36506,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (17 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -36485,7 +36521,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36497,7 +36533,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (2 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36509,8 +36545,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (7 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -36543,7 +36579,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (5 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36565,7 +36601,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (5 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36587,7 +36623,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (5 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36609,8 +36645,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (5 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (20 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -36624,7 +36660,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36636,7 +36672,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (2 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36648,8 +36684,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (2 ms) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (7 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -36672,7 +36708,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36684,8 +36720,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (2 ms) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (5 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -36710,7 +36746,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36722,8 +36758,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (5 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -36748,7 +36784,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36760,7 +36796,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (3 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36772,7 +36808,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36784,13 +36820,13 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (2 ms) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (10 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (43 ms total) +55: [==========] 67 tests from 20 test suites ran. (188 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.06 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.21 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -36812,7 +36848,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (3 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -36825,7 +36861,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -36838,7 +36874,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -36851,7 +36887,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -36864,7 +36900,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -36877,7 +36913,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -36892,7 +36928,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (8 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -36905,7 +36941,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -36918,7 +36954,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -36931,7 +36967,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -36944,8 +36980,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -56: [----------] 11 tests from AngleModuleTest (15 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +56: [----------] 11 tests from AngleModuleTest (35 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -36956,7 +36992,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -36965,7 +37001,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (46 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36974,7 +37010,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (3 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (4 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36983,7 +37019,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (7 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (86 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36992,8 +37028,8 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -56: [----------] 5 tests from ClustsizeTest (15 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (193 ms) +56: [----------] 5 tests from ClustsizeTest (333 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -37025,10 +37061,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -37036,13 +37072,13 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -37057,7 +37093,7 @@ 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) +56: [----------] 4 tests from ConvertTrjModuleTest (19 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -37076,7 +37112,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -37097,7 +37133,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -37114,7 +37150,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -37131,7 +37167,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -37148,7 +37184,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -37165,8 +37201,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -56: [----------] 6 tests from DistanceModuleTest (15 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +56: [----------] 6 tests from DistanceModuleTest (26 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -37174,13 +37210,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (17 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (20 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -37246,7 +37282,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (76 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -37300,8 +37336,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (46 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (92 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (72 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (149 ms total) 56: 56: [----------] 11 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -37317,7 +37353,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (102 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37359,7 +37395,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) 56: [ RUN ] MsdModuleTest.roundingFail 56: Reading frame 0 time 0.000 Reading frame 1 time 0.001 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -37411,7 +37447,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -62135043 +56: Setting the LD random seed to -1342185985 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37438,7 +37474,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (25 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -37477,7 +37513,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -35127555 +56: Setting the LD random seed to -1120929814 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37504,7 +37540,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (14 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (83 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -37542,7 +37578,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -570426119 +56: Setting the LD random seed to -608277286 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37569,7 +37605,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (14 ms) +56: [ OK ] MsdModuleTest.molTest (37 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -37609,7 +37645,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -33713701 +56: Setting the LD random seed to -1744961545 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37636,7 +37672,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (14 ms) +56: [ OK ] MsdModuleTest.beginFit (136 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -37676,7 +37712,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 787840963 +56: Setting the LD random seed to 1818992607 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37703,7 +37739,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (15 ms) +56: [ OK ] MsdModuleTest.endFit (163 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -37746,7 +37782,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -270799173 +56: Setting the LD random seed to 670562043 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37773,8 +37809,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) -56: [----------] 11 tests from MsdModuleTest (97 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (57 ms) +56: [----------] 11 tests from MsdModuleTest (614 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -37789,7 +37825,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -37802,7 +37838,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37815,7 +37851,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -37828,7 +37864,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37841,7 +37877,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37854,7 +37890,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37867,7 +37903,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -37880,7 +37916,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -37893,8 +37929,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -56: [----------] 9 tests from PairDistanceModuleTest (11 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) +56: [----------] 9 tests from PairDistanceModuleTest (22 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -37909,12 +37945,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (12 ms) +56: [ OK ] RdfModuleTest.BasicTest (26 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (20 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -37927,7 +37963,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (20 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -37940,7 +37976,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (9 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -37953,8 +37989,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -56: [----------] 5 tests from RdfModuleTest (54 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (22 ms) +56: [----------] 5 tests from RdfModuleTest (99 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -37999,7 +38035,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (6 ms) +56: [ OK ] SasaModuleTest.BasicTest (89 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38042,7 +38078,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (7 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38085,7 +38121,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38128,7 +38164,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (9 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38171,8 +38207,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -56: [----------] 5 tests from SasaModuleTest (20 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (9 ms) +56: [----------] 5 tests from SasaModuleTest (122 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -38189,7 +38225,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (2 ms) +56: [ OK ] SelectModuleTest.BasicTest (4 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38204,7 +38240,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (3 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38219,7 +38255,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38234,7 +38270,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38249,7 +38285,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -38262,7 +38298,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -38275,7 +38311,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -38288,16 +38324,16 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -56: [----------] 8 tests from SelectModuleTest (11 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) +56: [----------] 8 tests from SelectModuleTest (24 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 56: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints32 @@ -38309,10 +38345,10 @@ 56: [ RUN ] SurfaceAreaTest.Computes100Points 56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -56: [----------] 10 tests from SurfaceAreaTest (5 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) +56: [----------] 10 tests from SurfaceAreaTest (11 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -38328,7 +38364,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (2 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -38340,7 +38376,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -38374,7 +38410,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -56: Setting the LD random seed to -1163088313 +56: Setting the LD random seed to -339157523 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -38386,8 +38422,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (209 ms) -56: [----------] 4 tests from TopologyInformation (212 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (524 ms) +56: [----------] 4 tests from TopologyInformation (530 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -38404,7 +38440,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (3 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38419,7 +38455,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38434,7 +38470,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38449,8 +38485,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -56: [----------] 4 tests from TrajectoryModuleTest (5 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) +56: [----------] 4 tests from TrajectoryModuleTest (12 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -38503,7 +38539,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38536,7 +38572,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38569,7 +38605,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38602,7 +38638,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38635,7 +38671,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38668,7 +38704,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38701,7 +38737,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38734,7 +38770,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38767,7 +38803,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (227 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38800,7 +38836,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38833,7 +38869,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38866,7 +38902,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38899,7 +38935,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38932,7 +38968,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38965,7 +39001,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38998,7 +39034,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39031,7 +39067,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39064,7 +39100,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (196 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39097,7 +39133,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (74 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39130,7 +39166,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39163,7 +39199,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39196,7 +39232,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39229,7 +39265,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39262,7 +39298,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39293,7 +39329,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39324,7 +39360,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39355,7 +39391,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39386,7 +39422,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39417,7 +39453,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39448,7 +39484,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39479,7 +39515,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (147 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39510,7 +39546,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39543,7 +39579,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39576,7 +39612,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39609,7 +39645,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39642,7 +39678,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39675,7 +39711,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39708,7 +39744,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39741,7 +39777,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39774,7 +39810,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39805,7 +39841,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39836,7 +39872,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39867,7 +39903,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39898,7 +39934,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39929,7 +39965,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39960,7 +39996,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39991,7 +40027,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -40022,7 +40058,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40053,7 +40089,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40084,7 +40120,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40115,7 +40151,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40146,7 +40182,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (333 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40177,7 +40213,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40208,7 +40244,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40239,7 +40275,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40270,7 +40306,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40303,7 +40339,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40336,7 +40372,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40369,7 +40405,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40402,7 +40438,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40435,7 +40471,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (278 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40468,7 +40504,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40501,7 +40537,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40534,7 +40570,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40567,7 +40603,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40600,7 +40636,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40633,7 +40669,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40666,7 +40702,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40699,7 +40735,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40732,7 +40768,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40765,7 +40801,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40798,7 +40834,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40829,7 +40865,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40860,7 +40896,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40891,7 +40927,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40922,7 +40958,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40953,7 +40989,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40984,7 +41020,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -41015,7 +41051,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -41046,7 +41082,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41079,7 +41115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41112,7 +41148,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41145,7 +41181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41178,7 +41214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41211,7 +41247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41244,7 +41280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41277,7 +41313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41310,7 +41346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (113 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41343,7 +41379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41376,7 +41412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41409,7 +41445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41442,7 +41478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41475,7 +41511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41508,7 +41544,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41541,7 +41577,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41574,7 +41610,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41607,7 +41643,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (272 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41640,7 +41676,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (207 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41673,7 +41709,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41706,7 +41742,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41739,7 +41775,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (101 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41772,7 +41808,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41805,7 +41841,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (93 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41838,7 +41874,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41871,7 +41907,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41904,7 +41940,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41937,7 +41973,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41970,7 +42006,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42003,7 +42039,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42036,7 +42072,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42069,7 +42105,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42102,7 +42138,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42135,7 +42171,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42168,7 +42204,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42201,7 +42237,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42234,7 +42270,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42267,7 +42303,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42300,7 +42336,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42333,7 +42369,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42366,7 +42402,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42399,7 +42435,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (87 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42432,7 +42468,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42465,7 +42501,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (83 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42498,7 +42534,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (88 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42531,7 +42567,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (49 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (80 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42564,7 +42600,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (49 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (78 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42597,7 +42633,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (49 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (90 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42630,7 +42666,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42663,7 +42699,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42696,7 +42732,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (265 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42729,7 +42765,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (171 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42762,7 +42798,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (411 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42795,7 +42831,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (143 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42828,7 +42864,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (94 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42861,7 +42897,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42894,7 +42930,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42927,7 +42963,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42960,7 +42996,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42993,7 +43029,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43026,7 +43062,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43059,7 +43095,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43092,7 +43128,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43125,7 +43161,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43158,7 +43194,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43191,7 +43227,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43224,7 +43260,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43257,7 +43293,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43290,7 +43326,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43323,7 +43359,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43356,7 +43392,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (154 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43389,7 +43425,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43422,7 +43458,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43455,7 +43491,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (227 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43488,7 +43524,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (137 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43521,7 +43557,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43554,7 +43590,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43587,7 +43623,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43620,7 +43656,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43653,7 +43689,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43686,8 +43722,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (18 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (3387 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (34 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (6975 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -43720,7 +43756,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (65 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43751,7 +43787,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (65 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43782,7 +43818,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (165 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43813,7 +43849,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43844,7 +43880,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (58 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43875,7 +43911,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (175 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43906,7 +43942,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (95 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43937,7 +43973,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43968,7 +44004,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (211 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43999,7 +44035,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44030,7 +44066,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44061,7 +44097,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44092,7 +44128,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44123,7 +44159,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44154,7 +44190,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44185,7 +44221,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44216,7 +44252,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44247,7 +44283,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44278,7 +44314,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44309,7 +44345,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44340,7 +44376,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44371,7 +44407,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44402,7 +44438,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44433,8 +44469,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (10 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (695 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (15 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (1102 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -44469,7 +44505,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44502,7 +44538,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44535,7 +44571,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44568,7 +44604,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44601,7 +44637,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44634,7 +44670,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44667,7 +44703,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44700,7 +44736,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44733,7 +44769,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44766,7 +44802,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44799,7 +44835,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44832,7 +44868,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (238 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44863,7 +44899,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44894,7 +44930,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44925,7 +44961,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44956,7 +44992,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44989,7 +45025,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45022,7 +45058,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45055,7 +45091,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45088,7 +45124,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45119,7 +45155,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45150,7 +45186,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45181,7 +45217,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45212,7 +45248,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (273 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45243,7 +45279,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (228 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45274,7 +45310,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45305,7 +45341,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45336,7 +45372,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45369,7 +45405,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45402,7 +45438,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45435,7 +45471,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45468,7 +45504,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45501,7 +45537,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45534,7 +45570,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45567,7 +45603,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45600,7 +45636,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45631,7 +45667,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45662,7 +45698,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45693,7 +45729,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45724,7 +45760,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45757,7 +45793,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45790,7 +45826,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45823,7 +45859,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45856,7 +45892,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45889,7 +45925,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45922,7 +45958,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45955,7 +45991,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45988,7 +46024,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46021,7 +46057,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46054,7 +46090,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46087,7 +46123,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46120,7 +46156,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46153,7 +46189,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46186,7 +46222,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46219,7 +46255,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46252,7 +46288,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46285,7 +46321,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46318,7 +46354,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46351,7 +46387,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46384,7 +46420,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46417,7 +46453,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (174 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46450,7 +46486,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (90 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46483,7 +46519,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (96 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46516,7 +46552,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (107 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46549,7 +46585,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46582,7 +46618,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46615,7 +46651,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46648,7 +46684,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46681,7 +46717,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46714,7 +46750,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (56 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46747,7 +46783,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46780,7 +46816,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46813,7 +46849,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46846,7 +46882,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46879,7 +46915,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46912,7 +46948,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46945,7 +46981,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46978,7 +47014,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (80 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -47011,7 +47047,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (78 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -47044,8 +47080,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (16 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1363 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (69 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (3257 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -47078,7 +47114,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (88 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47109,7 +47145,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (76 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (90 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47140,7 +47176,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (170 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (96 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47171,7 +47207,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (102 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47202,7 +47238,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47233,7 +47269,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47264,7 +47300,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (56 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47295,7 +47331,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47326,7 +47362,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47357,7 +47393,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47388,7 +47424,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47419,8 +47455,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (406 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (22 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (678 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47428,20 +47464,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (12 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (7 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (12 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (32 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47450,21 +47486,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (25 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (33 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (89 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47472,22 +47508,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (180 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (87 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (166 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (80 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (32 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (443 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (78 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (421 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -47512,7 +47548,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (11 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47542,7 +47578,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (187 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (383 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47565,7 +47601,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (9 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47595,16 +47631,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (241 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (81 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (488 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (7127 ms total) +56: [==========] 385 tests from 24 test suites ran. (14984 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 7.15 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 15.02 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -47629,8 +47665,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (4 ms) -57: [----------] 1 test from DhdlTest (4 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (8 ms) +57: [----------] 1 test from DhdlTest (9 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -47641,8 +47677,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (5 ms) -57: [----------] 1 test from OriresTest (5 ms total) +57: [ OK ] OriresTest.ExtractOrires (10 ms) +57: [----------] 1 test from OriresTest (10 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -47673,7 +47709,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (1 ms) +57: [ OK ] EnergyTest.ExtractEnergy (2 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47732,7 +47768,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -47788,7 +47824,7 @@ 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -57: [----------] 5 tests from EnergyTest (5 ms total) +57: [----------] 5 tests from EnergyTest (8 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -47814,7 +47850,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (462 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (139 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -47838,13 +47874,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (137 ms) -57: [----------] 2 tests from ViscosityTest (600 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (162 ms) +57: [----------] 2 tests from ViscosityTest (302 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (616 ms total) +57: [==========] 11 tests from 5 test suites ran. (331 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.63 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.35 sec test 58 Start 58: ToolUnitTests @@ -47884,7 +47920,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -793016065 +58: Setting the LD random seed to 2059321211 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -47912,7 +47948,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = -793016065 +58: ld-seed = 2059321211 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -50813,12 +50849,12 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (5 ms) +58: [ OK ] DumpTest.WorksWithTpr (9 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -58: [----------] 2 tests from DumpTest (6 ms total) +58: [----------] 2 tests from DumpTest (11 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -50827,7 +50863,7 @@ 58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -58: [----------] 3 tests from HelpwritingTest (1 ms total) +58: [----------] 3 tests from HelpwritingTest (0 ms total) 58: 58: [----------] 7 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -50857,7 +50893,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (5 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -50891,7 +50927,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -50982,7 +51018,7 @@ 58: Splitting group 1 'Water' into residues 58: 58: > -58: [ OK ] GmxMakeNdx.Splitres (0 ms) +58: [ OK ] GmxMakeNdx.Splitres (1 ms) 58: [ RUN ] GmxMakeNdx.Splitat 58: 58: Reading structure file @@ -51005,8 +51041,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (0 ms) -58: [----------] 7 tests from GmxMakeNdx (7 ms total) +58: [ OK ] GmxMakeNdx.Splitat (1 ms) +58: [----------] 7 tests from GmxMakeNdx (10 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -51039,7 +51075,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 201225440 +58: Setting the LD random seed to -169872963 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51110,7 +51146,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -58: Setting the LD random seed to 2104082263 +58: Setting the LD random seed to -1185038341 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51158,7 +51194,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (486 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (667 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -51193,7 +51229,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -58: Setting the LD random seed to -541573 +58: Setting the LD random seed to 2111766525 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51223,7 +51259,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (612 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (470 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -51259,7 +51295,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -58: Setting the LD random seed to -570689025 +58: Setting the LD random seed to -316752129 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51288,7 +51324,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (447 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (489 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -51323,7 +51359,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -58: Setting the LD random seed to 2004773871 +58: Setting the LD random seed to -671682658 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51335,8 +51371,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (253 ms) -58: [----------] 4 tests from ConvertTprTest (1800 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (639 ms) +58: [----------] 4 tests from ConvertTprTest (2266 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -51353,7 +51389,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51383,7 +51419,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51400,7 +51436,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (9 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51417,7 +51453,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (6 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51431,7 +51467,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (19 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51445,7 +51481,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51461,7 +51497,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51492,7 +51528,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (273 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51523,8 +51559,8 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (282 ms total) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (2 ms) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (47 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -51568,7 +51604,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (177 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -51591,7 +51627,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (4 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51642,7 +51678,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -51652,7 +51688,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -51738,7 +51774,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51781,7 +51817,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -51890,12 +51926,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (197 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (23 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (2806 ms total) +58: [==========] 62 tests from 7 test suites ran. (3423 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 2.82 sec +58/87 Test #58: ToolUnitTests ............................. Passed 3.47 sec test 59 Start 59: FileIOTests @@ -51922,10 +51958,10 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (21 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (21 ms total) +59: [----------] 2 tests from FileMD5Test (2 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -51942,10 +51978,10 @@ 59: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 59: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 59: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize -59: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) +59: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (7 ms) 59: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 59: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) -59: [----------] 3 tests from MrcSerializer (0 ms total) +59: [----------] 3 tests from MrcSerializer (7 ms total) 59: 59: [----------] 4 tests from MrcDensityMap 59: [ RUN ] MrcDensityMap.RoundTripIsIdempotent @@ -51955,8 +51991,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -59: [----------] 4 tests from MrcDensityMap (0 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +59: [----------] 4 tests from MrcDensityMap (2 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -52064,12 +52100,12 @@ 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 -59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) +59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (6 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (9 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -52792,23 +52828,23 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (3 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (3 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (7 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (27 ms total) +59: [==========] 413 tests from 15 test suites ran. (34 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.04 sec +59/87 Test #59: FileIOTests ............................... Passed 0.08 sec test 60 Start 60: SelectionUnitTests @@ -52853,7 +52889,7 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (1 ms total) +60: [----------] 15 tests from IndexBlockTest (2 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -52878,7 +52914,7 @@ 60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests 60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (1 ms total) +60: [----------] 11 tests from IndexMapTest (2 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -52891,23 +52927,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (18 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (17 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (3 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (10 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (5 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (3 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (23 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (56 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -52917,10 +52953,10 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions -60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (57 ms total) +60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (1 ms) +60: [----------] 15 tests from NeighborhoodSearchTest (121 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -52946,10 +52982,10 @@ 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) +60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (1 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (1 ms total) +60: [----------] 13 tests from PositionCalculationTest (5 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -52981,7 +53017,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference -60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (6 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup @@ -53009,7 +53045,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 -60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (1 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 60: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection @@ -53018,7 +53054,7 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (7 ms total) +60: [----------] 33 tests from SelectionCollectionTest (20 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -53028,7 +53064,7 @@ 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (1 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections @@ -53042,14 +53078,14 @@ 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections -60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (1 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (8 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -53069,7 +53105,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesChain -60: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesChain (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMass 60: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCharge @@ -53079,19 +53115,19 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBeta 60: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResname 60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -53099,29 +53135,29 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (10 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (6 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers @@ -53139,7 +53175,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions @@ -53147,7 +53183,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions @@ -53155,21 +53191,21 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables @@ -53179,20 +53215,20 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (2 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (36 ms total) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (2 ms) +60: [----------] 70 tests from SelectionCollectionDataTest (113 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -53229,7 +53265,7 @@ 60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (2 ms total) +60: [----------] 17 tests from SelectionOptionTest (5 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -53250,12 +53286,12 @@ 60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +60: [----------] 9 tests from SelectionFileOptionTest (3 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (113 ms total) +60: [==========] 201 tests from 11 test suites ran. (283 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.13 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.31 sec test 61 Start 61: MdrunOutputTests @@ -53266,8 +53302,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (27 ms) -61: [----------] 1 test from MdrunTest (27 ms total) +61: [ OK ] MdrunTest.WritesHelp (170 ms) +61: [----------] 1 test from MdrunTest (170 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -53287,7 +53323,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53300,7 +53336,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -117756172 +61: Setting the LD random seed to 2143190843 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53321,9 +53357,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 2.078 1.039 200.0 +61: Time: 0.064 0.032 199.4 61: (ns/day) (hour/ns) -61: Performance: 0.166 144.318 +61: Performance: 5.427 4.422 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53338,7 +53374,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (1044 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (58 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53356,7 +53392,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53369,7 +53405,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1352728738 +61: Setting the LD random seed to -22284835 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53390,9 +53426,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.014 0.007 199.1 +61: Time: 0.065 0.033 199.5 61: (ns/day) (hour/ns) -61: Performance: 23.998 1.000 +61: Performance: 5.268 4.556 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53407,7 +53443,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (11 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (76 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53425,7 +53461,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53438,7 +53474,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 1048375290 +61: Setting the LD random seed to -1141545605 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53459,9 +53495,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.012 0.006 198.4 +61: Time: 0.070 0.035 199.4 61: (ns/day) (hour/ns) -61: Performance: 29.618 0.810 +61: Performance: 4.945 4.853 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53476,8 +53512,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (12 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (1068 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (51 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (186 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -53499,7 +53535,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53529,10 +53565,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.014 0.007 198.9 +61: Time: 0.064 0.032 199.5 61: (ns/day) (hour/ns) -61: Performance: 210.994 0.114 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (11 ms) +61: Performance: 45.837 0.524 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (42 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -53552,7 +53588,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53582,11 +53618,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.013 0.006 199.4 +61: Time: 0.056 0.028 199.6 61: (ns/day) (hour/ns) -61: Performance: 227.572 0.105 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (10 ms) -61: [----------] 2 tests from Argon12/OutputFiles (22 ms total) +61: Performance: 52.455 0.458 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (37 ms) +61: [----------] 2 tests from Argon12/OutputFiles (79 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -53599,7 +53635,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53613,7 +53649,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 1588051943 +61: Setting the LD random seed to -1091113345 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53634,10 +53670,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.018 0.009 199.1 +61: Time: 0.131 0.066 199.7 61: (ns/day) (hour/ns) -61: Performance: 68.041 0.353 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (15 ms) +61: Performance: 9.232 2.600 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (105 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53648,7 +53684,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53662,7 +53698,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 998243247 +61: Setting the LD random seed to -676405425 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53683,10 +53719,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.013 0.007 199.0 +61: Time: 0.044 0.022 199.1 61: (ns/day) (hour/ns) -61: Performance: 90.133 0.266 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (12 ms) +61: Performance: 27.189 0.883 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (35 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53697,7 +53733,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53711,7 +53747,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1073746065 +61: Setting the LD random seed to -9983117 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53732,11 +53768,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.011 0.006 198.8 +61: Time: 0.032 0.016 198.9 61: (ns/day) (hour/ns) -61: Performance: 109.762 0.219 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (11 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (39 ms total) +61: Performance: 37.740 0.636 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (43 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (184 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -53749,7 +53785,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53763,7 +53799,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -8388737 +61: Setting the LD random seed to -26051605 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53784,10 +53820,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.008 0.004 198.2 +61: Time: 0.061 0.031 199.1 61: (ns/day) (hour/ns) -61: Performance: 64.238 0.374 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (9 ms) +61: Performance: 8.450 2.840 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (53 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -53806,7 +53842,7 @@ 61: There was 1 NOTE 61: 61: There was 1 WARNING -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53820,7 +53856,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -612401361 +61: Setting the LD random seed to -59769091 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53841,10 +53877,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.010 0.005 198.7 +61: Time: 0.030 0.015 198.7 61: (ns/day) (hour/ns) -61: Performance: 50.322 0.477 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (11 ms) +61: Performance: 17.092 1.404 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (28 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53855,7 +53891,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53869,7 +53905,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to 1602146157 +61: Setting the LD random seed to -135405572 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53890,16 +53926,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 198.5 +61: Time: 0.024 0.012 198.1 61: (ns/day) (hour/ns) -61: Performance: 55.829 0.430 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (9 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (30 ms total) +61: Performance: 20.966 1.145 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (49 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (131 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (1307 ms total) +61: [==========] 12 tests from 5 test suites ran. (1472 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 1.32 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 1.51 sec test 62 Start 62: MdrunModulesTests @@ -53912,7 +53948,7 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -53937,18 +53973,18 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -346047555 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -67246115 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (14 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -53973,22 +54009,22 @@ 62: Maximum force = 7.3954834e+03 on atom 2 62: Norm of force = 2.7825089e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -524324 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -311986473 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (9 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (18 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps 62: @@ -54015,22 +54051,22 @@ 62: Maximum force = 7.4724790e+03 on atom 2 62: Norm of force = 2.7758003e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1442545079 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -136446410 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (10 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (25 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -54055,18 +54091,18 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2147111805 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -84418817 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (17 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -54091,23 +54127,23 @@ 62: Maximum force = 6.7827656e+03 on atom 2 62: Norm of force = 1.9608866e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1210133508 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2129393387 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (9 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -1343262725 +62: Setting the LD random seed to 1660839101 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (36 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -54122,7 +54158,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54135,7 +54171,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -274735394 +62: Setting the LD random seed to -173803681 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -54154,10 +54190,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.013 0.006 199.0 +62: Time: 0.030 0.015 198.8 62: (ns/day) (hour/ns) -62: Performance: 41.087 0.584 -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Performance: 17.256 1.391 +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -54176,12 +54212,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.013 0.007 198.5 +62: Time: 0.032 0.016 199.0 62: (ns/day) (hour/ns) -62: Performance: 64.480 0.372 +62: Performance: 27.272 0.880 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (18 ms) -62: [----------] 9 tests from DensityFittingTest (56 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (48 ms) +62: [----------] 9 tests from DensityFittingTest (191 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -54206,7 +54242,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54222,15 +54258,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 24 % of the run time was spent in pair search, +62: NOTE: 21 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.9 +62: Time: 0.001 0.000 186.7 62: (ns/day) (hour/ns) -62: Performance: 381.863 0.063 +62: Performance: 181.466 0.132 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -587289602 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2080357744 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54239,7 +54275,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (5 ms) +62: [ OK ] MimicTest.OneQuantumMol (38 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -54262,7 +54298,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54278,15 +54314,12 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 21 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 185.4 +62: Time: 0.048 0.024 199.4 62: (ns/day) (hour/ns) -62: Performance: 479.349 0.050 +62: Performance: 3.621 6.629 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2143484287 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -616563474 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54295,7 +54328,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (4 ms) +62: [ OK ] MimicTest.AllQuantumMol (44 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -54318,7 +54351,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54334,15 +54367,12 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 14 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.0 +62: Time: 0.017 0.008 198.6 62: (ns/day) (hour/ns) -62: Performance: 469.414 0.051 +62: Performance: 10.372 2.314 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -824184875 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -289734658 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54351,7 +54381,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (3 ms) +62: [ OK ] MimicTest.TwoQuantumMol (80 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -54374,7 +54404,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54390,15 +54420,12 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 19 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 191.5 +62: Time: 0.002 0.001 191.4 62: (ns/day) (hour/ns) -62: Performance: 274.744 0.087 +62: Performance: 66.335 0.362 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1826292324 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1555256572 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -54415,8 +54442,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (9 ms) -62: [----------] 4 tests from MimicTest (22 ms total) +62: [ OK ] MimicTest.BondCuts (53 ms) +62: [----------] 4 tests from MimicTest (218 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -54438,7 +54465,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 62: @@ -54455,11 +54482,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 38253. +62: IMD: Listening for IMD connection on port 57819. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -1485914115 +62: Setting the LD random seed to -1477444129 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54480,10 +54507,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.020 0.010 199.1 +62: Time: 0.072 0.036 199.4 62: (ns/day) (hour/ns) -62: Performance: 51.980 0.462 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (65 ms) +62: Performance: 14.365 1.671 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (268 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -54502,7 +54529,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -54517,7 +54544,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 58795. +62: IMD: Listening for IMD connection on port 43059. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -54533,7 +54560,7 @@ 62: Potential Energy = 1.1977064e+03 62: Maximum force = 1.7794877e+04 on atom 9 62: Norm of force = 7.8732901e+03 -62: Setting the LD random seed to -8388809 +62: Setting the LD random seed to -378545163 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54542,13 +54569,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (57 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (123 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (160 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (430 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (316 ms total) +62: [==========] 15 tests from 3 test suites ran. (1337 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 0.33 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 1.38 sec test 63 Start 63: MdrunIOTests @@ -54579,7 +54606,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1152663578 +63: Setting the LD random seed to 2091821437 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54596,7 +54623,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -54624,7 +54651,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -420122651 +63: Setting the LD random seed to -1662422051 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54641,7 +54668,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (14 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -54675,7 +54702,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -338725345 +63: Setting the LD random seed to -134485073 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54692,9 +54719,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (13 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -1249903914 +63: Setting the LD random seed to -20971649 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54711,7 +54738,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -54735,7 +54762,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -134443273 +63: Setting the LD random seed to -681576718 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54752,9 +54779,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (8 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive -63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +63: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -54783,7 +54810,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 935327611 +63: Setting the LD random seed to 1505462651 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54800,7 +54827,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (2 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (9 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -54826,7 +54853,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -5245165 +63: 2 3 2 Setting the LD random seed to 760085935 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54841,17 +54868,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (6 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to -68224003 +63: Setting the LD random seed to -539142246 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -63: [----------] 9 tests from GromppTest (28 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (31 ms) +63: [----------] 9 tests from GromppTest (101 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -54865,7 +54892,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -54879,7 +54906,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -273817667 +63: Setting the LD random seed to -1096812006 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54900,12 +54927,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.037 0.018 199.1 63: (ns/day) (hour/ns) -63: Performance: 43.046 0.558 +63: Performance: 14.013 1.713 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -54940,10 +54967,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 197.0 +63: Time: 0.015 0.007 198.0 63: (ns/day) (hour/ns) -63: Performance: 109.670 0.219 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (15 ms) +63: Performance: 35.131 0.683 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (61 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -54955,7 +54982,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 1, rlist from 1.032 to 1 63: @@ -54970,8 +54997,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 10: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -1083720913 +63: Step 2: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -235405377 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54991,16 +55018,16 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 12 % of the run time was spent in pair search, +63: NOTE: 22 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.2 +63: Time: 0.061 0.031 199.5 63: (ns/day) (hour/ns) -63: Performance: 1244.726 0.019 +63: Performance: 283.322 0.085 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 102 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55035,10 +55062,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.006 0.003 198.1 +63: Time: 0.015 0.007 197.5 63: (ns/day) (hour/ns) -63: Performance: 90.809 0.264 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (16 ms) +63: Performance: 34.727 0.691 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (51 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55050,7 +55077,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55064,7 +55091,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1660673977 +63: Setting the LD random seed to -1258299437 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55085,12 +55112,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 198.8 +63: Time: 0.032 0.016 199.0 63: (ns/day) (hour/ns) -63: Performance: 59.317 0.405 +63: Performance: 16.248 1.477 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55125,12 +55152,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 199.3 +63: Time: 0.036 0.018 199.3 63: (ns/day) (hour/ns) -63: Performance: 51.356 0.467 +63: Performance: 14.290 1.680 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 6 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55165,12 +55192,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 199.4 +63: Time: 0.045 0.023 198.4 63: (ns/day) (hour/ns) -63: Performance: 50.118 0.479 +63: Performance: 11.509 2.085 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 8 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55205,10 +55232,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 199.3 +63: Time: 0.041 0.020 199.4 63: (ns/day) (hour/ns) -63: Performance: 62.163 0.386 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.700 1.890 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55223,14 +55250,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 20 % of the run time was spent in pair search, +63: NOTE: 27 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.000 0.000 166.7 +63: Time: 0.001 0.000 176.2 63: (ns/day) (hour/ns) -63: Performance: 875.333 0.027 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (31 ms) +63: Performance: 244.857 0.098 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (144 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55242,7 +55269,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55256,7 +55283,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1955463425 +63: Setting the LD random seed to -2649089 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55277,12 +55304,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.6 +63: Time: 0.057 0.029 199.4 63: (ns/day) (hour/ns) -63: Performance: 64.151 0.374 +63: Performance: 9.007 2.665 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55317,10 +55344,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.7 +63: Time: 0.046 0.023 199.3 63: (ns/day) (hour/ns) -63: Performance: 102.893 0.233 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (14 ms) +63: Performance: 18.537 1.295 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (76 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55332,7 +55359,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55346,7 +55373,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1275067359 +63: Setting the LD random seed to 1959788537 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55367,9 +55394,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 198.8 +63: Time: 0.049 0.025 199.3 63: (ns/day) (hour/ns) -63: Performance: 58.327 0.411 +63: Performance: 10.483 2.289 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 4 63: Input file: @@ -55389,7 +55416,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (8 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (44 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55401,7 +55428,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55415,7 +55442,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -202562465 +63: Setting the LD random seed to -1344545069 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55436,12 +55463,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 198.8 +63: Time: 0.033 0.016 198.6 63: (ns/day) (hour/ns) -63: Performance: 58.560 0.410 +63: Performance: 15.794 1.520 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55476,11 +55503,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 199.2 +63: Time: 0.022 0.011 198.9 63: (ns/day) (hour/ns) -63: Performance: 66.497 0.361 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (14 ms) -63: [----------] 6 tests from MdrunTerminationTest (100 ms total) +63: Performance: 23.092 1.039 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (46 ms) +63: [----------] 6 tests from MdrunTerminationTest (424 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -55510,7 +55537,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55542,13 +55569,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.1 +63: Time: 0.114 0.057 199.6 63: (ns/day) (hour/ns) -63: Performance: 209.672 0.114 +63: Performance: 25.703 0.934 63: trr version: GMX_trn_file (single precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (12 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (78 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -55576,7 +55603,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55608,13 +55635,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.4 +63: Time: 0.054 0.027 199.5 63: (ns/day) (hour/ns) -63: Performance: 214.170 0.112 +63: Performance: 54.508 0.440 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (23 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (39 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (118 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -55654,7 +55681,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55697,10 +55724,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 199.0 +63: Time: 0.071 0.036 199.3 63: (ns/day) (hour/ns) -63: Performance: 254.759 0.094 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.335 0.581 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55717,10 +55744,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 198.9 +63: Time: 0.063 0.032 199.4 63: (ns/day) (hour/ns) -63: Performance: 145.641 0.165 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.430 0.982 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55737,13 +55764,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.3 +63: Time: 0.054 0.027 199.3 63: (ns/day) (hour/ns) -63: Performance: 90.741 0.264 +63: Performance: 28.545 0.841 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (164 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -55781,7 +55808,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55824,10 +55851,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.3 +63: Time: 0.038 0.019 199.0 63: (ns/day) (hour/ns) -63: Performance: 186.889 0.128 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 76.823 0.312 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55844,10 +55871,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.121 0.061 199.6 63: (ns/day) (hour/ns) -63: Performance: 129.168 0.186 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.779 1.878 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55864,13 +55891,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.1 +63: Time: 0.121 0.060 199.6 63: (ns/day) (hour/ns) -63: Performance: 121.629 0.197 +63: Performance: 12.867 1.865 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (186 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -55908,7 +55935,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55951,10 +55978,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.031 0.016 199.0 63: (ns/day) (hour/ns) -63: Performance: 187.047 0.128 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 93.647 0.256 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55971,10 +55998,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.5 +63: Time: 0.044 0.022 199.5 63: (ns/day) (hour/ns) -63: Performance: 112.438 0.213 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 35.172 0.682 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55991,13 +56018,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.3 +63: Time: 0.030 0.015 198.9 63: (ns/day) (hour/ns) -63: Performance: 103.932 0.231 +63: Performance: 52.271 0.459 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (75 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -56035,7 +56062,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56078,10 +56105,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.6 +63: Time: 0.032 0.016 199.3 63: (ns/day) (hour/ns) -63: Performance: 166.516 0.144 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 91.583 0.262 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56098,10 +56125,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.5 +63: Time: 0.029 0.015 199.1 63: (ns/day) (hour/ns) -63: Performance: 119.596 0.201 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 52.725 0.455 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56118,13 +56145,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.3 +63: Time: 0.041 0.021 199.2 63: (ns/day) (hour/ns) -63: Performance: 103.016 0.233 +63: Performance: 37.612 0.638 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (33 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (71 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -56152,7 +56179,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56194,10 +56221,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.7 +63: Time: 0.027 0.013 199.0 63: (ns/day) (hour/ns) -63: Performance: 97.993 0.245 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 109.600 0.219 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56213,10 +56240,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.3 +63: Time: 0.023 0.011 198.8 63: (ns/day) (hour/ns) -63: Performance: 104.757 0.229 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 67.869 0.354 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56232,13 +56259,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.6 +63: Time: 0.046 0.023 199.4 63: (ns/day) (hour/ns) -63: Performance: 67.315 0.357 +63: Performance: 33.631 0.714 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (42 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -56266,7 +56293,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56310,10 +56337,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.3 +63: Time: 0.037 0.019 198.7 63: (ns/day) (hour/ns) -63: Performance: 196.079 0.122 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 77.863 0.308 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56331,10 +56358,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.5 +63: Time: 0.048 0.024 199.4 63: (ns/day) (hour/ns) -63: Performance: 84.648 0.284 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 32.471 0.739 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56352,13 +56379,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.265 0.132 199.8 63: (ns/day) (hour/ns) -63: Performance: 108.546 0.221 +63: Performance: 5.871 4.088 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (37 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (237 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -56386,7 +56413,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56428,10 +56455,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.5 +63: Time: 0.033 0.017 199.2 63: (ns/day) (hour/ns) -63: Performance: 159.966 0.150 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 87.746 0.274 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56447,10 +56474,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.1 +63: Time: 0.020 0.010 198.4 63: (ns/day) (hour/ns) -63: Performance: 122.599 0.196 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 77.490 0.310 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56466,13 +56493,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.2 +63: Time: 0.021 0.011 198.7 63: (ns/day) (hour/ns) -63: Performance: 117.299 0.205 +63: Performance: 72.558 0.331 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -56500,7 +56527,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56544,10 +56571,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.2 +63: Time: 0.029 0.014 199.2 63: (ns/day) (hour/ns) -63: Performance: 233.126 0.103 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 101.369 0.237 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56565,10 +56592,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 199.1 +63: Time: 0.025 0.013 198.8 63: (ns/day) (hour/ns) -63: Performance: 139.690 0.172 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 61.568 0.390 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56586,13 +56613,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.020 0.010 198.6 63: (ns/day) (hour/ns) -63: Performance: 107.325 0.224 +63: Performance: 78.535 0.306 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (59 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -56646,7 +56673,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56693,10 +56720,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.1 +63: Time: 0.029 0.015 198.8 63: (ns/day) (hour/ns) -63: Performance: 206.496 0.116 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 99.082 0.242 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56713,10 +56740,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.1 +63: Time: 0.027 0.013 198.7 63: (ns/day) (hour/ns) -63: Performance: 107.893 0.222 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 57.914 0.414 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56733,13 +56760,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.029 0.015 198.7 63: (ns/day) (hour/ns) -63: Performance: 118.954 0.202 +63: Performance: 53.325 0.450 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (31 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (63 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -56793,7 +56820,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56840,10 +56867,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.1 +63: Time: 0.034 0.017 198.8 63: (ns/day) (hour/ns) -63: Performance: 228.814 0.105 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 86.364 0.278 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56860,10 +56887,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.2 +63: Time: 0.029 0.014 198.7 63: (ns/day) (hour/ns) -63: Performance: 100.249 0.239 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 53.872 0.445 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56880,13 +56907,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.2 +63: Time: 0.025 0.013 198.6 63: (ns/day) (hour/ns) -63: Performance: 107.004 0.224 +63: Performance: 62.208 0.386 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (66 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -56940,7 +56967,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56987,10 +57014,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.5 +63: Time: 0.026 0.013 199.0 63: (ns/day) (hour/ns) -63: Performance: 175.121 0.137 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 110.593 0.217 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57007,10 +57034,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.5 +63: Time: 0.179 0.090 199.8 63: (ns/day) (hour/ns) -63: Performance: 113.958 0.211 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.687 2.763 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57027,13 +57054,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.4 +63: Time: 0.020 0.010 198.2 63: (ns/day) (hour/ns) -63: Performance: 96.947 0.248 +63: Performance: 77.549 0.309 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (33 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (135 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -57087,7 +57114,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57134,10 +57161,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.4 +63: Time: 0.038 0.019 199.3 63: (ns/day) (hour/ns) -63: Performance: 237.760 0.101 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 77.809 0.308 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57154,10 +57181,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.6 +63: Time: 0.172 0.086 199.8 63: (ns/day) (hour/ns) -63: Performance: 93.119 0.258 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 9.026 2.659 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57174,13 +57201,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 199.1 +63: Time: 0.029 0.015 198.5 63: (ns/day) (hour/ns) -63: Performance: 145.928 0.164 +63: Performance: 52.758 0.455 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (31 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (141 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -57222,7 +57249,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57268,10 +57295,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.2 +63: Time: 0.024 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 198.665 0.121 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 119.723 0.200 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57287,10 +57314,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.9 +63: Time: 0.023 0.011 198.5 63: (ns/day) (hour/ns) -63: Performance: 139.130 0.173 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 67.959 0.353 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57306,13 +57333,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.021 0.011 198.5 63: (ns/day) (hour/ns) -63: Performance: 125.529 0.191 +63: Performance: 72.671 0.330 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (29 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (58 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -57354,7 +57381,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57402,10 +57429,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.3 +63: Time: 0.023 0.011 198.6 63: (ns/day) (hour/ns) -63: Performance: 195.612 0.123 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 129.563 0.185 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57423,10 +57450,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.027 0.014 198.9 63: (ns/day) (hour/ns) -63: Performance: 131.628 0.182 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 56.388 0.426 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57444,13 +57471,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.024 0.012 198.6 63: (ns/day) (hour/ns) -63: Performance: 123.884 0.194 +63: Performance: 64.842 0.370 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (68 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -57492,7 +57519,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57538,10 +57565,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.026 0.013 198.9 63: (ns/day) (hour/ns) -63: Performance: 212.405 0.113 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 112.887 0.213 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57557,10 +57584,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.4 +63: Time: 0.024 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 93.953 0.255 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 63.838 0.376 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57576,13 +57603,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.2 +63: Time: 0.022 0.011 198.6 63: (ns/day) (hour/ns) -63: Performance: 117.709 0.204 +63: Performance: 70.450 0.341 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (63 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -57624,7 +57651,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57672,10 +57699,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 199.0 +63: Time: 0.022 0.011 198.5 63: (ns/day) (hour/ns) -63: Performance: 271.416 0.088 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 134.259 0.179 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57693,10 +57720,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.2 +63: Time: 0.022 0.011 198.6 63: (ns/day) (hour/ns) -63: Performance: 119.983 0.200 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 68.670 0.349 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57714,13 +57741,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.0 +63: Time: 0.021 0.011 198.3 63: (ns/day) (hour/ns) -63: Performance: 109.755 0.219 +63: Performance: 72.863 0.329 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (56 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -57798,7 +57825,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57867,10 +57894,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.9 +63: Time: 0.036 0.018 198.8 63: (ns/day) (hour/ns) -63: Performance: 182.439 0.132 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 81.524 0.294 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57889,10 +57916,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.0 +63: Time: 0.025 0.012 197.2 63: (ns/day) (hour/ns) -63: Performance: 100.089 0.240 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 62.292 0.385 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57911,13 +57938,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.7 +63: Time: 0.020 0.010 197.9 63: (ns/day) (hour/ns) -63: Performance: 120.395 0.199 +63: Performance: 77.940 0.308 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (97 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -57995,7 +58022,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58064,10 +58091,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.2 +63: Time: 0.030 0.015 198.6 63: (ns/day) (hour/ns) -63: Performance: 147.439 0.163 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 97.057 0.247 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58086,10 +58113,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.6 +63: Time: 0.023 0.012 198.2 63: (ns/day) (hour/ns) -63: Performance: 130.805 0.183 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 65.711 0.365 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58108,13 +58135,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.3 +63: Time: 0.027 0.013 198.4 63: (ns/day) (hour/ns) -63: Performance: 104.311 0.230 +63: Performance: 57.738 0.416 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (48 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (98 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -58192,7 +58219,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58261,10 +58288,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.1 +63: Time: 0.032 0.016 198.6 63: (ns/day) (hour/ns) -63: Performance: 152.392 0.157 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 90.917 0.264 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58283,10 +58310,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.220 0.110 199.8 63: (ns/day) (hour/ns) -63: Performance: 88.113 0.272 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 7.066 3.396 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58305,13 +58332,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.036 0.018 198.8 63: (ns/day) (hour/ns) -63: Performance: 112.605 0.213 +63: Performance: 42.945 0.559 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (49 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (203 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -58389,7 +58416,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58458,10 +58485,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.0 +63: Time: 0.055 0.027 199.3 63: (ns/day) (hour/ns) -63: Performance: 176.739 0.136 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 53.515 0.448 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58480,10 +58507,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.037 0.019 198.6 63: (ns/day) (hour/ns) -63: Performance: 110.540 0.217 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.345 0.580 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58502,13 +58529,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.1 +63: Time: 0.033 0.017 198.2 63: (ns/day) (hour/ns) -63: Performance: 83.487 0.287 +63: Performance: 47.125 0.509 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (50 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (126 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -58574,7 +58601,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58642,10 +58669,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.044 0.022 198.7 63: (ns/day) (hour/ns) -63: Performance: 178.330 0.135 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 66.487 0.361 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58663,10 +58690,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.102 0.051 199.5 63: (ns/day) (hour/ns) -63: Performance: 97.588 0.246 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 15.204 1.579 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58684,13 +58711,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.0 +63: Time: 0.082 0.041 199.5 63: (ns/day) (hour/ns) -63: Performance: 104.642 0.229 +63: Performance: 18.961 1.266 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (70 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (244 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -58756,7 +58783,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58826,10 +58853,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.075 0.037 199.6 63: (ns/day) (hour/ns) -63: Performance: 163.463 0.147 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.192 0.612 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58849,10 +58876,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.5 +63: Time: 0.051 0.026 199.3 63: (ns/day) (hour/ns) -63: Performance: 46.746 0.513 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 30.459 0.788 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58872,13 +58899,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.9 +63: Time: 0.044 0.022 198.1 63: (ns/day) (hour/ns) -63: Performance: 100.190 0.240 +63: Performance: 34.785 0.690 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (157 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (357 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -58944,7 +58971,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -59012,10 +59039,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.034 0.017 199.2 63: (ns/day) (hour/ns) -63: Performance: 183.438 0.131 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 86.662 0.277 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -59033,10 +59060,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 198.9 +63: Time: 0.026 0.013 198.9 63: (ns/day) (hour/ns) -63: Performance: 116.816 0.205 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 58.407 0.411 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -59054,13 +59081,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.1 +63: Time: 0.028 0.014 198.8 63: (ns/day) (hour/ns) -63: Performance: 92.788 0.259 +63: Performance: 55.250 0.434 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (131 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -59126,7 +59153,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59196,10 +59223,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.2 +63: Time: 0.040 0.020 199.2 63: (ns/day) (hour/ns) -63: Performance: 146.590 0.164 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 73.128 0.328 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59219,10 +59246,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 199.2 +63: Time: 0.029 0.014 198.9 63: (ns/day) (hour/ns) -63: Performance: 74.302 0.323 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 53.873 0.445 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59242,14 +59269,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.1 +63: Time: 0.037 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 92.218 0.260 +63: Performance: 41.872 0.573 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (90 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1105 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (177 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3019 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -59305,7 +59332,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59364,10 +59391,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.1 +63: Time: 0.033 0.017 198.2 63: (ns/day) (hour/ns) -63: Performance: 128.867 0.186 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 88.280 0.272 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59384,10 +59411,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.3 +63: Time: 0.035 0.018 198.5 63: (ns/day) (hour/ns) -63: Performance: 88.678 0.271 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 44.114 0.544 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59404,13 +59431,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 198.7 +63: Time: 0.021 0.011 197.3 63: (ns/day) (hour/ns) -63: Performance: 74.299 0.323 +63: Performance: 72.915 0.329 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (86 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -59464,7 +59491,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59523,10 +59550,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 198.9 +63: Time: 0.036 0.018 198.9 63: (ns/day) (hour/ns) -63: Performance: 151.262 0.159 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 81.696 0.294 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59543,10 +59570,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 198.3 +63: Time: 0.024 0.012 197.6 63: (ns/day) (hour/ns) -63: Performance: 85.955 0.279 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 63.389 0.379 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59563,13 +59590,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.2 +63: Time: 0.024 0.012 198.2 63: (ns/day) (hour/ns) -63: Performance: 91.443 0.262 +63: Performance: 64.053 0.375 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (48 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (84 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -59623,7 +59650,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59682,10 +59709,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.6 +63: Time: 0.035 0.017 199.3 63: (ns/day) (hour/ns) -63: Performance: 96.381 0.249 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 84.815 0.283 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59702,10 +59729,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.7 +63: Time: 0.031 0.015 199.1 63: (ns/day) (hour/ns) -63: Performance: 56.628 0.424 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 50.266 0.477 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59722,13 +59749,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.3 +63: Time: 0.046 0.023 198.7 63: (ns/day) (hour/ns) -63: Performance: 70.455 0.341 +63: Performance: 33.675 0.713 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (61 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (94 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -59782,7 +59809,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59841,10 +59868,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.6 +63: Time: 0.037 0.019 199.3 63: (ns/day) (hour/ns) -63: Performance: 114.876 0.209 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 79.055 0.304 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59861,10 +59888,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.6 +63: Time: 0.037 0.018 199.3 63: (ns/day) (hour/ns) -63: Performance: 72.071 0.333 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.266 0.568 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59881,13 +59908,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.2 +63: Time: 0.032 0.016 198.6 63: (ns/day) (hour/ns) -63: Performance: 80.125 0.300 +63: Performance: 47.628 0.504 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (54 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (96 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -59929,7 +59956,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59987,10 +60014,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.1 +63: Time: 0.039 0.020 199.0 63: (ns/day) (hour/ns) -63: Performance: 138.049 0.174 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 74.534 0.322 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60006,10 +60033,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 198.5 +63: Time: 0.035 0.018 197.3 63: (ns/day) (hour/ns) -63: Performance: 80.374 0.299 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.928 0.546 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60025,13 +60052,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.1 +63: Time: 0.050 0.025 198.9 63: (ns/day) (hour/ns) -63: Performance: 68.121 0.352 +63: Performance: 31.198 0.769 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (67 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (134 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -60073,7 +60100,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -60133,10 +60160,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.0 +63: Time: 0.043 0.022 198.9 63: (ns/day) (hour/ns) -63: Performance: 158.057 0.152 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 68.107 0.352 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -60154,10 +60181,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 198.3 +63: Time: 0.038 0.019 198.0 63: (ns/day) (hour/ns) -63: Performance: 75.842 0.316 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.207 0.597 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -60175,13 +60202,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.163 0.081 199.8 +63: Time: 0.043 0.022 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.550 2.513 +63: Performance: 35.670 0.673 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (208 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (272 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -60223,7 +60250,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60281,10 +60308,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.8 +63: Time: 0.038 0.019 198.7 63: (ns/day) (hour/ns) -63: Performance: 167.389 0.143 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 77.103 0.311 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60300,10 +60327,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 198.5 +63: Time: 0.036 0.018 198.4 63: (ns/day) (hour/ns) -63: Performance: 79.533 0.302 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.771 0.561 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60319,13 +60346,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.0 +63: Time: 0.141 0.070 199.7 63: (ns/day) (hour/ns) -63: Performance: 68.401 0.351 +63: Performance: 11.034 2.175 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (60 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (171 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -60367,7 +60394,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60427,10 +60454,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.0 +63: Time: 0.094 0.047 199.6 63: (ns/day) (hour/ns) -63: Performance: 145.641 0.165 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.076 0.772 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60448,10 +60475,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 198.2 +63: Time: 0.045 0.023 198.9 63: (ns/day) (hour/ns) -63: Performance: 69.991 0.343 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.088 0.704 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60469,14 +60496,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.183 0.092 199.9 +63: Time: 0.030 0.015 198.8 63: (ns/day) (hour/ns) -63: Performance: 8.473 2.833 +63: Performance: 51.511 0.466 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (150 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (704 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (213 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1156 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -60506,7 +60533,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60548,10 +60575,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.2 +63: Time: 0.028 0.014 199.1 63: (ns/day) (hour/ns) -63: Performance: 208.318 0.115 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 103.265 0.232 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60567,10 +60594,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.3 +63: Time: 0.032 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 86.324 0.278 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 48.603 0.494 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60586,13 +60613,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.1 +63: Time: 0.026 0.013 198.8 63: (ns/day) (hour/ns) -63: Performance: 126.316 0.190 +63: Performance: 60.372 0.398 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (68 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -60620,7 +60647,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60664,10 +60691,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.2 +63: Time: 0.033 0.017 199.1 63: (ns/day) (hour/ns) -63: Performance: 196.724 0.122 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 88.985 0.270 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60685,10 +60712,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.2 +63: Time: 0.055 0.028 199.5 63: (ns/day) (hour/ns) -63: Performance: 101.342 0.237 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.101 0.854 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60706,13 +60733,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.026 0.013 198.4 63: (ns/day) (hour/ns) -63: Performance: 118.972 0.202 +63: Performance: 60.310 0.398 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (79 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -60750,7 +60777,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60792,10 +60819,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.2 +63: Time: 0.026 0.013 198.9 63: (ns/day) (hour/ns) -63: Performance: 214.207 0.112 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 110.730 0.217 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60811,10 +60838,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.042 0.021 199.3 63: (ns/day) (hour/ns) -63: Performance: 117.756 0.204 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 36.611 0.656 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60830,13 +60857,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.1 +63: Time: 0.028 0.014 198.8 63: (ns/day) (hour/ns) -63: Performance: 120.662 0.199 +63: Performance: 55.848 0.430 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (66 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -60874,7 +60901,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60918,10 +60945,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.032 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 224.642 0.107 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 90.315 0.266 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60939,10 +60966,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.2 +63: Time: 0.026 0.013 198.8 63: (ns/day) (hour/ns) -63: Performance: 108.724 0.221 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 58.655 0.409 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60960,13 +60987,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.032 0.016 197.6 63: (ns/day) (hour/ns) -63: Performance: 117.586 0.204 +63: Performance: 47.618 0.504 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (70 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -60994,7 +61021,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61036,10 +61063,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.6 +63: Time: 0.049 0.024 199.3 63: (ns/day) (hour/ns) -63: Performance: 153.070 0.157 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 60.322 0.398 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61055,10 +61082,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.6 +63: Time: 0.048 0.024 199.5 63: (ns/day) (hour/ns) -63: Performance: 98.049 0.245 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 32.494 0.739 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61074,13 +61101,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.043 0.022 198.8 63: (ns/day) (hour/ns) -63: Performance: 85.469 0.281 +63: Performance: 36.017 0.666 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (37 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (94 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -61108,7 +61135,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61152,10 +61179,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.6 +63: Time: 0.054 0.027 199.5 63: (ns/day) (hour/ns) -63: Performance: 155.414 0.154 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.217 0.443 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61173,10 +61200,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.8 +63: Time: 0.048 0.024 199.4 63: (ns/day) (hour/ns) -63: Performance: 53.659 0.447 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 32.608 0.736 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61194,13 +61221,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.3 +63: Time: 0.036 0.018 198.5 63: (ns/day) (hour/ns) -63: Performance: 97.039 0.247 +63: Performance: 43.123 0.557 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (41 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (93 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -61228,7 +61255,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61270,10 +61297,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.5 +63: Time: 0.055 0.027 199.5 63: (ns/day) (hour/ns) -63: Performance: 164.475 0.146 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 53.649 0.447 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61289,10 +61316,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.7 +63: Time: 0.039 0.020 199.0 63: (ns/day) (hour/ns) -63: Performance: 72.918 0.329 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.406 0.609 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61308,13 +61335,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.054 0.027 199.3 63: (ns/day) (hour/ns) -63: Performance: 88.282 0.272 +63: Performance: 28.685 0.837 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (40 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (96 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -61342,7 +61369,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61386,10 +61413,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.3 +63: Time: 0.044 0.022 199.2 63: (ns/day) (hour/ns) -63: Performance: 158.118 0.152 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 67.118 0.358 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61407,10 +61434,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.6 +63: Time: 0.040 0.020 199.2 63: (ns/day) (hour/ns) -63: Performance: 79.995 0.300 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.039 0.615 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61428,14 +61455,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.2 +63: Time: 0.057 0.029 199.1 63: (ns/day) (hour/ns) -63: Performance: 87.951 0.273 +63: Performance: 27.248 0.881 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (40 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (283 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (95 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (665 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61475,7 +61502,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61518,10 +61545,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.2 +63: Time: 0.040 0.020 199.2 63: (ns/day) (hour/ns) -63: Performance: 180.588 0.133 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 73.946 0.325 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61538,10 +61565,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.9 +63: Time: 0.026 0.013 198.4 63: (ns/day) (hour/ns) -63: Performance: 132.602 0.181 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 58.340 0.411 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61558,13 +61585,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.2 +63: Time: 0.035 0.018 198.3 63: (ns/day) (hour/ns) -63: Performance: 100.487 0.239 +63: Performance: 43.599 0.550 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (76 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61602,7 +61629,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61645,10 +61672,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.7 +63: Time: 0.064 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 130.496 0.184 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 45.828 0.524 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61665,10 +61692,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.6 +63: Time: 0.055 0.028 199.6 63: (ns/day) (hour/ns) -63: Performance: 91.762 0.262 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.004 0.857 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61685,14 +61712,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.3 +63: Time: 0.045 0.023 199.2 63: (ns/day) (hour/ns) -63: Performance: 95.220 0.252 +63: Performance: 34.315 0.699 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (72 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (115 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (192 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61722,7 +61749,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61764,10 +61791,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 0.043 0.022 199.2 63: (ns/day) (hour/ns) -63: Performance: 221.820 0.108 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 67.417 0.356 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61783,10 +61810,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 198.8 +63: Time: 0.073 0.037 199.4 63: (ns/day) (hour/ns) -63: Performance: 146.518 0.164 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 21.214 1.131 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61802,13 +61829,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.9 +63: Time: 0.083 0.041 199.5 63: (ns/day) (hour/ns) -63: Performance: 130.298 0.184 +63: Performance: 18.768 1.279 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (28 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61836,7 +61863,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61878,10 +61905,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.2 +63: Time: 0.120 0.060 199.6 63: (ns/day) (hour/ns) -63: Performance: 197.689 0.121 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.409 0.983 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61897,10 +61924,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.1 +63: Time: 0.153 0.077 199.7 63: (ns/day) (hour/ns) -63: Performance: 113.038 0.212 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 10.140 2.367 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61916,13 +61943,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.3 +63: Time: 0.112 0.056 199.6 63: (ns/day) (hour/ns) -63: Performance: 89.626 0.268 +63: Performance: 13.871 1.730 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (271 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -61960,7 +61987,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62002,10 +62029,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.103 0.052 199.5 63: (ns/day) (hour/ns) -63: Performance: 238.385 0.101 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.499 0.842 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62021,10 +62048,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.2 +63: Time: 0.104 0.052 199.5 63: (ns/day) (hour/ns) -63: Performance: 98.386 0.244 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.895 1.611 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62040,13 +62067,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.4 +63: Time: 0.095 0.047 199.6 63: (ns/day) (hour/ns) -63: Performance: 78.511 0.306 +63: Performance: 16.412 1.462 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (33 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (355 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62084,7 +62111,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62126,10 +62153,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.1 +63: Time: 0.146 0.073 199.8 63: (ns/day) (hour/ns) -63: Performance: 228.492 0.105 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.125 1.193 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62145,10 +62172,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.4 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 77.727 0.309 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.550 0.592 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62164,13 +62191,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.4 +63: Time: 0.062 0.031 199.3 63: (ns/day) (hour/ns) -63: Performance: 83.237 0.288 +63: Performance: 25.037 0.959 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (35 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (225 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62198,7 +62225,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62240,10 +62267,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.6 +63: Time: 0.063 0.031 199.5 63: (ns/day) (hour/ns) -63: Performance: 133.592 0.180 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 46.641 0.515 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62259,10 +62286,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.6 +63: Time: 0.077 0.039 199.5 63: (ns/day) (hour/ns) -63: Performance: 86.604 0.277 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.079 1.195 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62278,13 +62305,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.5 +63: Time: 0.079 0.040 199.4 63: (ns/day) (hour/ns) -63: Performance: 66.042 0.363 +63: Performance: 19.546 1.228 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (41 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (134 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62312,7 +62339,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62354,10 +62381,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.7 +63: Time: 0.075 0.037 199.6 63: (ns/day) (hour/ns) -63: Performance: 133.711 0.179 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.298 0.611 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62373,10 +62400,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.6 +63: Time: 0.051 0.026 199.5 63: (ns/day) (hour/ns) -63: Performance: 96.354 0.249 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 30.340 0.791 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62392,13 +62419,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.056 0.028 199.1 63: (ns/day) (hour/ns) -63: Performance: 87.138 0.275 +63: Performance: 27.449 0.874 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (39 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (116 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -62428,7 +62455,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62470,10 +62497,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.6 +63: Time: 0.036 0.018 199.2 63: (ns/day) (hour/ns) -63: Performance: 139.858 0.172 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 81.025 0.296 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62489,10 +62516,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.5 +63: Time: 0.055 0.028 199.4 63: (ns/day) (hour/ns) -63: Performance: 100.856 0.238 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.136 0.853 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62508,14 +62535,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.4 +63: Time: 0.102 0.051 199.4 63: (ns/day) (hour/ns) -63: Performance: 82.509 0.291 +63: Performance: 15.168 1.582 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (39 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (251 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (121 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1369 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62545,7 +62572,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62587,10 +62614,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.4 +63: Time: 0.057 0.028 199.2 63: (ns/day) (hour/ns) -63: Performance: 156.329 0.154 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 51.585 0.465 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62606,10 +62633,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.5 +63: Time: 0.067 0.034 199.5 63: (ns/day) (hour/ns) -63: Performance: 89.853 0.267 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.035 1.042 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62625,14 +62652,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.3 +63: Time: 0.082 0.041 199.3 63: (ns/day) (hour/ns) -63: Performance: 77.825 0.308 +63: Performance: 18.947 1.267 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (38 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (130 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (130 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62686,7 +62713,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62733,10 +62760,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.1 +63: Time: 0.117 0.059 199.5 63: (ns/day) (hour/ns) -63: Performance: 144.744 0.166 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 25.033 0.959 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62753,10 +62780,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.2 +63: Time: 0.105 0.053 199.4 63: (ns/day) (hour/ns) -63: Performance: 76.093 0.315 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.809 1.621 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62773,13 +62800,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 199.2 +63: Time: 0.038 0.019 198.4 63: (ns/day) (hour/ns) -63: Performance: 74.406 0.323 +63: Performance: 40.335 0.595 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (173 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62831,7 +62858,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62878,10 +62905,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.5 +63: Time: 0.077 0.038 199.5 63: (ns/day) (hour/ns) -63: Performance: 145.201 0.165 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 38.261 0.627 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62898,10 +62925,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.5 +63: Time: 0.067 0.034 199.4 63: (ns/day) (hour/ns) -63: Performance: 72.972 0.329 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.025 1.042 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62918,18 +62945,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.5 +63: Time: 0.071 0.036 199.2 63: (ns/day) (hour/ns) -63: Performance: 58.453 0.411 +63: Performance: 21.831 1.099 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (93 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (142 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (316 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -1617103426 +63: Setting the AWH bias MC random seed to 2053191455 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62960,7 +62987,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -118493185 +63: Setting the AWH bias MC random seed to -541589633 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62991,7 +63018,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63041,10 +63068,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.0 +63: Time: 0.064 0.032 198.3 63: (ns/day) (hour/ns) -63: Performance: 104.152 0.230 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 45.243 0.530 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63060,10 +63087,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.9 +63: Time: 0.080 0.040 199.1 63: (ns/day) (hour/ns) -63: Performance: 63.625 0.377 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 19.246 1.247 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63079,15 +63106,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.0 +63: Time: 0.055 0.027 198.4 63: (ns/day) (hour/ns) -63: Performance: 54.266 0.442 +63: Performance: 28.283 0.849 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (182 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to -17328146 +63: Setting the AWH bias MC random seed to 1870647175 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63118,7 +63145,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -1729 +63: Setting the AWH bias MC random seed to -55574786 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63149,7 +63176,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63199,10 +63226,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.9 +63: Time: 0.057 0.029 198.8 63: (ns/day) (hour/ns) -63: Performance: 121.131 0.198 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 51.386 0.467 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63218,10 +63245,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 199.1 +63: Time: 0.067 0.034 198.6 63: (ns/day) (hour/ns) -63: Performance: 50.358 0.477 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.176 1.036 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63237,14 +63264,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.2 +63: Time: 0.051 0.026 198.4 63: (ns/day) (hour/ns) -63: Performance: 64.858 0.370 +63: Performance: 30.335 0.791 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (72 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (145 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (156 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (338 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63280,7 +63307,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63338,10 +63365,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.055 0.028 199.5 63: (ns/day) (hour/ns) -63: Performance: 124.721 0.192 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 53.286 0.450 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63357,10 +63384,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.7 +63: Time: 0.049 0.024 199.1 63: (ns/day) (hour/ns) -63: Performance: 49.882 0.481 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.746 0.756 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63376,14 +63403,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 198.9 +63: Time: 0.034 0.017 197.5 63: (ns/day) (hour/ns) -63: Performance: 70.696 0.339 +63: Performance: 45.463 0.528 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (72 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (148 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (148 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -63402,7 +63429,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -63415,7 +63442,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -8527938 +63: Setting the LD random seed to 1877457911 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63440,11 +63467,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 198.6 +63: Time: 0.021 0.011 198.3 63: (ns/day) (hour/ns) -63: Performance: 33.098 0.725 +63: Performance: 16.028 1.497 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (20 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -63461,7 +63488,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -63474,7 +63501,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2076175863 +63: Setting the LD random seed to -805603341 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63499,11 +63526,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 199.0 +63: Time: 0.016 0.008 197.9 63: (ns/day) (hour/ns) -63: Performance: 41.305 0.581 +63: Performance: 21.090 1.138 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (8 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (17 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -63526,7 +63553,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -63539,7 +63566,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -417343747 +63: Setting the LD random seed to -537493708 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63564,17 +63591,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.005 198.6 +63: Time: 0.015 0.008 197.8 63: (ns/day) (hour/ns) -63: Performance: 36.965 0.649 +63: Performance: 22.678 1.058 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (8 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (27 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (16 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (54 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (3354 ms total) +63: [==========] 76 tests from 13 test suites ran. (9820 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 3.37 sec +63/87 Test #63: MdrunIOTests .............................. Passed 9.87 sec test 64 Start 64: MdrunTestsOneRank @@ -63606,7 +63633,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Update groups can not be used for this system because there are three or more consecutively coupled constraints 64: @@ -63626,7 +63653,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -1108361233 +64: Setting the LD random seed to -1889739803 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -63668,11 +63695,14 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 21 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 2.327 1.164 200.0 +64: Time: 0.557 0.279 199.9 64: (ns/day) (hour/ns) -64: Performance: 1.114 21.551 -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Performance: 4.651 5.160 +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -63697,12 +63727,15 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 21 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 1.318 0.659 200.0 +64: Time: 0.271 0.136 199.8 64: (ns/day) (hour/ns) -64: Performance: 1.966 12.207 -64: [ OK ] CompelTest.SwapCanRun (2147 ms) -64: [----------] 1 test from CompelTest (2147 ms total) +64: Performance: 9.556 2.512 +64: [ OK ] CompelTest.SwapCanRun (1078 ms) +64: [----------] 1 test from CompelTest (1078 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -63729,7 +63762,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63745,21 +63778,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 20 % of the run time was spent in pair search, +64: NOTE: 28 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 186.3 +64: Time: 0.001 0.000 190.7 64: (ns/day) (hour/ns) -64: Performance: 306.589 0.078 -64: Setting the LD random seed to 2146156159 +64: Performance: 188.645 0.127 +64: Setting the LD random seed to 1878147053 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -63784,7 +63817,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63800,21 +63833,18 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 187.8 +64: Time: 0.002 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 388.828 0.062 -64: Setting the LD random seed to -87703617 +64: Performance: 108.370 0.221 +64: Setting the LD random seed to 1927282676 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (12 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -63839,7 +63869,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63855,21 +63885,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 11 % of the run time was spent in pair search, +64: NOTE: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 185.3 +64: Time: 0.001 0.001 185.0 64: (ns/day) (hour/ns) -64: Performance: 346.783 0.069 -64: Setting the LD random seed to 2109716478 +64: Performance: 166.692 0.144 +64: Setting the LD random seed to -910929963 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -63894,7 +63924,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63910,21 +63940,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 14 % of the run time was spent in pair search, +64: NOTE: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 188.0 +64: Time: 0.001 0.000 184.2 64: (ns/day) (hour/ns) -64: Performance: 394.328 0.061 -64: Setting the LD random seed to -1210060885 +64: Performance: 186.031 0.129 +64: Setting the LD random seed to -75589899 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (11 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -63949,7 +63979,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63965,21 +63995,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 11 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 187.5 +64: Time: 0.001 0.001 187.3 64: (ns/day) (hour/ns) -64: Performance: 353.894 0.068 -64: Setting the LD random seed to -554172426 +64: Performance: 118.157 0.203 +64: Setting the LD random seed to -1613775007 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (13 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -64004,7 +64034,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64020,22 +64050,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 12 % of the run time was spent in pair search, +64: NOTE: 22 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 183.4 +64: Time: 0.001 0.000 188.7 64: (ns/day) (hour/ns) -64: Performance: 366.048 0.066 -64: Setting the LD random seed to -80863898 +64: Performance: 222.188 0.108 +64: Setting the LD random seed to 1406139375 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -64: [----------] 6 tests from BondedInteractionsTest (26 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) +64: [----------] 6 tests from BondedInteractionsTest (64 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -64057,7 +64087,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64071,26 +64101,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 23 % of the run time was spent in pair search, +64: NOTE: 22 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 170.1 +64: Time: 0.001 0.000 156.3 64: (ns/day) (hour/ns) -64: Performance: 808.901 0.030 +64: Performance: 504.017 0.048 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1482949650 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -136314893 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -603980070 +64: Setting gen_seed to -402931969 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (11 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -64106,7 +64136,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64119,7 +64149,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -805308709 +64: Setting the LD random seed to -690766036 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -64137,13 +64167,17 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 2 % of the run time was spent in domain decomposition, +64: 10 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.041 0.021 199.4 +64: Time: 0.065 0.033 199.4 64: (ns/day) (hour/ns) -64: Performance: 174.737 0.137 +64: Performance: 110.712 0.217 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (233 ms) -64: [----------] 2 tests from BoxDeformationTest (238 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (694 ms) +64: [----------] 2 tests from BoxDeformationTest (706 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -64169,7 +64203,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64182,7 +64216,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1074790915 +64: Setting the LD random seed to -136325426 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64203,9 +64237,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 198.2 +64: Time: 0.024 0.012 198.2 64: (ns/day) (hour/ns) -64: Performance: 60.215 0.399 +64: Performance: 36.004 0.667 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64228,7 +64262,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64241,7 +64275,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -347341489 +64: Setting the LD random seed to -2117633 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64262,9 +64296,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 198.7 +64: Time: 0.022 0.011 197.9 64: (ns/day) (hour/ns) -64: Performance: 60.592 0.396 +64: Performance: 38.541 0.623 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -64272,7 +64306,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (352 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (420 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -64296,7 +64330,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64309,7 +64343,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -268451939 +64: Setting the LD random seed to -38871043 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64330,9 +64364,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.021 0.011 198.7 +64: Time: 0.022 0.011 197.6 64: (ns/day) (hour/ns) -64: Performance: 40.770 0.589 +64: Performance: 38.247 0.628 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64355,7 +64389,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -64370,7 +64404,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1442761067 +64: Setting the LD random seed to -1744832673 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64391,17 +64425,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.008 198.9 +64: Time: 0.024 0.012 197.5 64: (ns/day) (hour/ns) -64: Performance: 51.722 0.464 +64: Performance: 36.124 0.664 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (41 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (394 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (67 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (488 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -64420,7 +64454,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64433,7 +64467,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -5484547 +64: Setting the LD random seed to -637732867 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64448,9 +64482,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.020 0.010 198.7 +64: Time: 0.042 0.021 198.9 64: (ns/day) (hour/ns) -64: Performance: 42.112 0.570 +64: Performance: 20.360 1.179 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64466,7 +64500,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -64481,7 +64515,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1903951775 +64: Setting the LD random seed to -1090784327 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64496,17 +64530,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.021 0.011 199.2 +64: Time: 0.036 0.018 198.4 64: (ns/day) (hour/ns) -64: Performance: 40.592 0.591 +64: Performance: 24.006 1.000 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (31 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (31 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (58 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (58 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -64550,7 +64584,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64584,12 +64618,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.012 0.006 198.6 +64: Time: 0.019 0.009 198.1 64: (ns/day) (hour/ns) -64: Performance: 128.974 0.186 +64: Performance: 82.846 0.290 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (26 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -64630,7 +64664,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64664,12 +64698,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.007 198.9 +64: Time: 0.022 0.011 198.1 64: (ns/day) (hour/ns) -64: Performance: 103.727 0.231 +64: Performance: 71.604 0.335 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (17 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (28 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -64711,7 +64745,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64745,12 +64779,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 198.4 +64: Time: 0.020 0.010 197.9 64: (ns/day) (hour/ns) -64: Performance: 88.560 0.271 +64: Performance: 76.093 0.315 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (27 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -64792,7 +64826,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64826,12 +64860,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.019 0.009 198.8 +64: Time: 0.017 0.009 197.8 64: (ns/day) (hour/ns) -64: Performance: 82.592 0.291 +64: Performance: 89.385 0.269 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (20 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (30 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -64872,7 +64906,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64906,12 +64940,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.008 198.2 +64: Time: 0.026 0.013 198.1 64: (ns/day) (hour/ns) -64: Performance: 92.302 0.260 +64: Performance: 59.392 0.404 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (21 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (33 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -64951,7 +64985,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -64986,12 +65020,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.019 0.009 198.2 +64: Time: 0.022 0.011 198.4 64: (ns/day) (hour/ns) -64: Performance: 81.861 0.293 +64: Performance: 71.599 0.335 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (23 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (34 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -65027,7 +65061,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -65062,12 +65096,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.064 0.032 199.4 +64: Time: 0.020 0.010 198.1 64: (ns/day) (hour/ns) -64: Performance: 24.258 0.989 +64: Performance: 76.485 0.314 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (53 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (33 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -65103,7 +65137,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -65138,12 +65172,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.077 0.038 199.6 +64: Time: 0.019 0.010 198.2 64: (ns/day) (hour/ns) -64: Performance: 20.245 1.186 +64: Performance: 79.291 0.303 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (98 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (34 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -65179,7 +65213,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -65214,12 +65248,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.058 0.029 199.4 +64: Time: 0.016 0.008 197.9 64: (ns/day) (hour/ns) -64: Performance: 26.664 0.900 +64: Performance: 93.370 0.257 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (192 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (71 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -65255,7 +65289,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -65290,12 +65324,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.3 +64: Time: 0.019 0.010 198.3 64: (ns/day) (hour/ns) -64: Performance: 31.969 0.751 +64: Performance: 80.111 0.300 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (78 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (74 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -65331,7 +65365,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -65366,13 +65400,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.280 0.140 199.8 +64: Time: 0.027 0.014 198.1 64: (ns/day) (hour/ns) -64: Performance: 5.551 4.323 +64: Performance: 56.516 0.425 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (247 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (788 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (79 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (474 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -65400,7 +65434,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -65419,7 +65453,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -473962659 +64: Setting gen_seed to 1610546140 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65428,11 +65462,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 198.4 +64: Time: 0.016 0.008 198.1 64: (ns/day) (hour/ns) -64: Performance: 221.516 0.108 +64: Performance: 195.750 0.123 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (13 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (15 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -65457,7 +65491,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -65476,7 +65510,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1111561601 +64: Setting gen_seed to -1074036765 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65485,11 +65519,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 199.2 +64: Time: 0.024 0.012 198.5 64: (ns/day) (hour/ns) -64: Performance: 180.933 0.133 +64: Performance: 131.078 0.183 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (20 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -65515,7 +65549,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -65534,7 +65568,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -156506305 +64: Setting gen_seed to -1210056897 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65543,11 +65577,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.2 +64: Time: 0.018 0.009 198.1 64: (ns/day) (hour/ns) -64: Performance: 133.070 0.180 +64: Performance: 169.971 0.141 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (18 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -65572,7 +65606,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -65591,7 +65625,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -236313634 +64: Setting gen_seed to 1204682231 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65600,19 +65634,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.012 0.006 198.9 +64: Time: 0.021 0.011 198.2 64: (ns/day) (hour/ns) -64: Performance: 262.041 0.092 +64: Performance: 145.459 0.165 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (53 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (19 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (74 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (4076 ms total) +64: [==========] 28 tests from 7 test suites ran. (3541 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 4.09 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 3.57 sec test 65 Start 65: MdrunTestsTwoRanks @@ -65644,7 +65678,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because there are three or more consecutively coupled constraints 65: @@ -65664,7 +65698,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -271352841 +65: Setting the LD random seed to -8486929 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -65709,20 +65743,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 2.4%. -65: The balanceable part of the MD step is 19%, load imbalance is computed from this. +65: Average load imbalance: 2.8%. +65: The balanceable part of the MD step is 18%, load imbalance is computed from this. 65: Part of the total run time spent waiting due to load imbalance: 0.5%. 65: 65: -65: NOTE: 7 % of the run time was spent in domain decomposition, -65: 26 % of the run time was spent in pair search, +65: NOTE: 6 % of the run time was spent in domain decomposition, +65: 22 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.295 0.074 399.5 +65: Time: 0.623 0.158 395.6 65: (ns/day) (hour/ns) -65: Performance: 17.574 1.366 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.225 2.918 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -65747,15 +65781,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, +65: NOTE: 20 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.214 0.054 399.3 +65: Time: 0.340 0.085 399.2 65: (ns/day) (hour/ns) -65: Performance: 24.135 0.994 -65: [ OK ] CompelTest.SwapCanRun (461 ms) -65: [----------] 1 test from CompelTest (461 ms total) +65: Performance: 15.198 1.579 +65: [ OK ] CompelTest.SwapCanRun (905 ms) +65: [----------] 1 test from CompelTest (905 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -65782,7 +65816,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65798,22 +65832,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 19 % of the run time was spent in domain decomposition, -65: 16 % of the run time was spent in pair search, +65: NOTE: 20 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 5 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.1 +65: Time: 0.001 0.000 377.9 65: (ns/day) (hour/ns) -65: Performance: 239.992 0.100 -65: Setting the LD random seed to -539959898 +65: Performance: 223.420 0.107 +65: Setting the LD random seed to -69238865 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (33 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -65838,7 +65875,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65854,22 +65891,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 21 % of the run time was spent in domain decomposition, -65: 15 % of the run time was spent in pair search, +65: NOTE: 20 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 5 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.7 +65: Time: 0.001 0.000 378.1 65: (ns/day) (hour/ns) -65: Performance: 320.272 0.075 -65: Setting the LD random seed to -317763265 +65: Performance: 226.634 0.106 +65: Setting the LD random seed to -14942885 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (10 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -65894,7 +65934,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65910,22 +65950,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 24 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, +65: NOTE: 13 % of the run time was spent in domain decomposition, +65: 9 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 380.3 +65: Time: 0.002 0.001 387.4 65: (ns/day) (hour/ns) -65: Performance: 304.912 0.079 -65: Setting the LD random seed to 1563418587 +65: Performance: 141.199 0.170 +65: Setting the LD random seed to -1160120419 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -65950,7 +65990,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65966,22 +66006,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 18 % of the run time was spent in pair search, +65: NOTE: 15 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.9 +65: Time: 0.001 0.000 381.8 65: (ns/day) (hour/ns) -65: Performance: 319.989 0.075 -65: Setting the LD random seed to -805318667 +65: Performance: 242.319 0.099 +65: Setting the LD random seed to -536887297 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66006,7 +66046,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66022,22 +66062,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 9 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.9 +65: Time: 0.002 0.001 384.7 65: (ns/day) (hour/ns) -65: Performance: 319.425 0.075 -65: Setting the LD random seed to -542581827 +65: Performance: 152.616 0.157 +65: Setting the LD random seed to -77145177 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66062,7 +66102,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66078,23 +66118,23 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 21 % of the run time was spent in domain decomposition, -65: 14 % of the run time was spent in pair search, +65: NOTE: 67 % of the run time was spent in domain decomposition, +65: 5 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.9 +65: Time: 0.004 0.001 392.3 65: (ns/day) (hour/ns) -65: Performance: 314.573 0.076 -65: Setting the LD random seed to 1509949422 +65: Performance: 78.729 0.305 +65: Setting the LD random seed to -566246 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -65: [----------] 6 tests from BondedInteractionsTest (59 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +65: [----------] 6 tests from BondedInteractionsTest (54 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66116,7 +66156,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66130,27 +66170,27 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 23 % of the run time was spent in domain decomposition, -65: 17 % of the run time was spent in pair search, +65: NOTE: 12 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 303.3 +65: Time: 0.002 0.001 262.6 65: (ns/day) (hour/ns) -65: Performance: 610.337 0.039 +65: Performance: 275.318 0.087 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 805271935 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1497364851 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -72487090 +65: Setting gen_seed to -959584417 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (13 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66166,7 +66206,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66179,7 +66219,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -357188613 +65: Setting the LD random seed to -1076690949 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -66199,19 +66239,19 @@ 65: 65: 65: Dynamic load balancing report: -65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.7%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.8%. +65: DLB got disabled because it was unsuitable to use. +65: Average load imbalance: 7.9%. +65: The balanceable part of the MD step is 40%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.2%. 65: 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.019 398.6 +65: Time: 0.132 0.033 398.2 65: (ns/day) (hour/ns) -65: Performance: 186.147 0.129 +65: Performance: 109.331 0.220 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (249 ms) -65: [----------] 2 tests from BoxDeformationTest (255 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (559 ms) +65: [----------] 2 tests from BoxDeformationTest (572 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66237,7 +66277,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66250,7 +66290,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -135345054 +65: Setting the LD random seed to -8716417 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66270,13 +66310,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 41 % of the run time was spent communicating energies, +65: NOTE: 33 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.008 396.5 +65: Time: 0.066 0.017 396.5 65: (ns/day) (hour/ns) -65: Performance: 56.149 0.427 +65: Performance: 25.996 0.923 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66299,7 +66339,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66312,7 +66352,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -436474369 +65: Setting the LD random seed to 2147478075 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66336,9 +66376,9 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.007 395.5 +65: Time: 0.068 0.018 381.9 65: (ns/day) (hour/ns) -65: Performance: 59.097 0.406 +65: Performance: 24.191 0.992 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -66346,7 +66386,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (350 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (446 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -66370,7 +66410,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66383,7 +66423,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -50398531 +65: Setting the LD random seed to -268528769 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66407,9 +66447,9 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.009 397.2 +65: Time: 0.068 0.017 396.4 65: (ns/day) (hour/ns) -65: Performance: 46.295 0.518 +65: Performance: 25.089 0.957 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66432,7 +66472,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -66447,7 +66487,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -160178513 +65: Setting the LD random seed to -168185906 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66467,21 +66507,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 41 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.028 0.007 396.4 +65: Time: 0.069 0.017 396.4 65: (ns/day) (hour/ns) -65: Performance: 60.798 0.395 +65: Performance: 24.787 0.968 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (45 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (396 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (89 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (536 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -66500,7 +66540,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66513,7 +66553,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -6326276 +65: Setting the LD random seed to 536272886 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66531,9 +66571,9 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.010 397.4 +65: Time: 0.079 0.020 396.4 65: (ns/day) (hour/ns) -65: Performance: 44.482 0.540 +65: Performance: 21.716 1.105 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66549,7 +66589,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -66564,7 +66604,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1943992142 +65: Setting the LD random seed to 1056767967 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66578,21 +66618,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.009 397.3 +65: Time: 0.074 0.019 395.9 65: (ns/day) (hour/ns) -65: Performance: 48.461 0.495 +65: Performance: 23.238 1.033 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (29 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (29 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (65 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (65 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -66636,7 +66676,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66672,21 +66712,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 2.8%. -65: The balanceable part of the MD step is 51%, load imbalance is computed from this. +65: Average load imbalance: 11.8%. +65: The balanceable part of the MD step is 12%, load imbalance is computed from this. 65: Part of the total run time spent waiting due to load imbalance: 1.4%. 65: 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.008 397.4 +65: Time: 0.050 0.013 396.5 65: (ns/day) (hour/ns) -65: Performance: 97.112 0.247 +65: Performance: 61.173 0.392 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (18 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (35 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -66727,7 +66767,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66763,27 +66803,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 15.2%. -65: The balanceable part of the MD step is 47%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 7.2%. +65: Average load imbalance: 18.0%. +65: The balanceable part of the MD step is 25%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.5%. 65: -65: NOTE: 7.2 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.006 397.0 +65: Time: 0.055 0.014 396.9 65: (ns/day) (hour/ns) -65: Performance: 123.338 0.195 +65: Performance: 55.825 0.430 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (15 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (35 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -66825,7 +66859,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66861,21 +66895,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 8.0%. -65: The balanceable part of the MD step is 50%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.0%. +65: Average load imbalance: 16.7%. +65: The balanceable part of the MD step is 49%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 8.1%. 65: +65: NOTE: 8.1 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.007 394.8 +65: Time: 0.058 0.015 396.4 65: (ns/day) (hour/ns) -65: Performance: 115.168 0.208 +65: Performance: 53.126 0.452 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (44 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -66917,7 +66957,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66953,21 +66993,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 2.9%. -65: The balanceable part of the MD step is 54%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.6%. +65: Average load imbalance: 12.9%. +65: The balanceable part of the MD step is 50%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 6.4%. 65: +65: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.006 396.3 +65: Time: 0.040 0.010 394.9 65: (ns/day) (hour/ns) -65: Performance: 122.174 0.196 +65: Performance: 77.200 0.311 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (15 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (28 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67008,7 +67054,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67044,27 +67090,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 13.1%. -65: The balanceable part of the MD step is 53%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 6.9%. +65: Average load imbalance: 17.0%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 7.9%. 65: -65: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +65: NOTE: 7.9 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.070 0.017 398.4 +65: Time: 0.041 0.010 395.3 65: (ns/day) (hour/ns) -65: Performance: 44.497 0.539 +65: Performance: 75.758 0.317 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (26 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (29 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -67104,7 +67150,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -67138,16 +67184,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.009 397.8 +65: Time: 0.046 0.012 396.8 65: (ns/day) (hour/ns) -65: Performance: 88.593 0.271 +65: Performance: 66.494 0.361 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (38 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67183,7 +67229,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -67217,16 +67263,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.008 397.7 +65: Time: 0.153 0.039 397.8 65: (ns/day) (hour/ns) -65: Performance: 102.329 0.235 +65: Performance: 20.160 1.190 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (66 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67262,7 +67308,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -67296,16 +67342,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.028 0.007 397.6 +65: Time: 0.044 0.011 394.7 65: (ns/day) (hour/ns) -65: Performance: 109.363 0.219 +65: Performance: 70.354 0.341 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (41 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -67341,7 +67387,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -67379,12 +67425,12 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.006 397.0 +65: Time: 0.050 0.013 393.4 65: (ns/day) (hour/ns) -65: Performance: 132.916 0.181 +65: Performance: 61.053 0.393 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (37 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (77 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -67420,7 +67466,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -67454,16 +67500,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.010 398.1 +65: Time: 0.042 0.011 396.0 65: (ns/day) (hour/ns) -65: Performance: 78.053 0.307 +65: Performance: 73.063 0.328 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (41 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (78 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -67499,7 +67545,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -67533,17 +67579,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.008 396.2 +65: Time: 0.060 0.015 397.1 65: (ns/day) (hour/ns) -65: Performance: 97.758 0.246 +65: Performance: 51.125 0.469 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (50 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (282 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (84 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (561 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -67571,7 +67617,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67590,7 +67636,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -19171601 +65: Setting gen_seed to -1157627911 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67601,20 +67647,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 9.8%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.2%. +65: Average load imbalance: 2.9%. +65: The balanceable part of the MD step is 34%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.0%. 65: 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.008 397.7 +65: Time: 0.056 0.014 396.9 65: (ns/day) (hour/ns) -65: Performance: 207.283 0.116 +65: Performance: 109.350 0.219 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (13 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (24 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -67639,7 +67685,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -67658,7 +67704,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 2069228131 +65: Setting gen_seed to -13354049 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67669,20 +67715,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 11.4%. -65: The balanceable part of the MD step is 44%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.9%. +65: Average load imbalance: 4.0%. +65: The balanceable part of the MD step is 32%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.3%. 65: 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.036 0.009 398.0 +65: Time: 0.047 0.012 396.6 65: (ns/day) (hour/ns) -65: Performance: 173.081 0.139 +65: Performance: 130.151 0.184 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (13 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (23 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -67708,7 +67754,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67727,7 +67773,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1056939757 +65: Setting gen_seed to 1004795887 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67738,20 +67784,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 7.9%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.8%. +65: Average load imbalance: 0.2%. +65: The balanceable part of the MD step is 31%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.1%. 65: 65: 65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.006 396.0 +65: Time: 0.043 0.011 396.8 65: (ns/day) (hour/ns) -65: Performance: 242.585 0.099 +65: Performance: 142.996 0.168 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (13 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (18 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -67776,7 +67822,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -67795,7 +67841,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -939794457 +65: Setting gen_seed to -210778241 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67806,28 +67852,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 7.7%. -65: The balanceable part of the MD step is 49%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.7%. +65: Average load imbalance: 3.3%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.5%. 65: 65: 65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.007 397.4 +65: Time: 0.037 0.009 395.7 65: (ns/day) (hour/ns) -65: Performance: 234.353 0.102 +65: Performance: 164.354 0.146 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (51 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (18 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (85 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (2882 ms total) +65: [==========] 28 tests from 7 test suites ran. (3316 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 2.90 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 3.34 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -67854,7 +67900,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 66: @@ -67870,7 +67916,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -268992521 +66: Setting the LD random seed to -1409942017 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -67903,11 +67949,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.029 0.014 199.4 +66: Time: 0.056 0.028 199.5 66: (ns/day) (hour/ns) -66: Performance: 2428.727 0.010 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (39 ms) -66: [----------] 1 test from DispersionCorrectionTest (39 ms total) +66: Performance: 1229.761 0.020 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (77 ms) +66: [----------] 1 test from DispersionCorrectionTest (77 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -67921,7 +67967,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 66: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 @@ -67937,7 +67983,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -1813006862 +66: Setting the LD random seed to -269525002 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -67964,11 +68010,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.012 198.4 +66: Time: 0.199 0.100 199.7 66: (ns/day) (hour/ns) -66: Performance: 163.188 0.147 -66: [ OK ] OriresTest.OriresCanRun (355 ms) -66: [----------] 1 test from OriresTest (355 ms total) +66: Performance: 19.033 1.261 +66: [ OK ] OriresTest.OriresCanRun (777 ms) +66: [----------] 1 test from OriresTest (778 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -67988,7 +68034,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -68001,7 +68047,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to 1859211931 +66: Setting the LD random seed to 1979039421 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -68020,13 +68066,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.080 0.040 199.7 +66: Time: 0.114 0.057 199.6 66: (ns/day) (hour/ns) -66: Performance: 113.230 0.212 +66: Performance: 79.533 0.302 66: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (698 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (703 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -68058,7 +68104,7 @@ 66: 66: 66: There were 4 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -68071,7 +68117,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to 2013003613 +66: Setting the LD random seed to -232743 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -68088,18 +68134,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.018 0.009 198.4 +66: Time: 0.102 0.051 199.7 66: (ns/day) (hour/ns) -66: Performance: 492.464 0.049 +66: Performance: 88.980 0.270 66: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (225 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (923 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (279 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (984 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (1919 ms total) +66: [==========] 5 tests from 3 test suites ran. (2062 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 1.93 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 2.08 sec test 67 Start 67: Minimize1RankTests @@ -68139,7 +68185,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68160,9 +68206,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -4.7991062e+01 -67: Maximum force = 1.8629750e+02 on atom 13 -67: Norm of force = 8.7721970e+01 +67: Potential Energy = -4.7991047e+01 +67: Maximum force = 1.8629713e+02 on atom 13 +67: Norm of force = 8.7721867e+01 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -68171,7 +68217,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (360 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (449 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68202,7 +68248,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68216,7 +68262,7 @@ 67: Polak-Ribiere Conjugate Gradients: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 -67: F-max = 3.02330e+02 on atom 3 +67: F-max = 3.02331e+02 on atom 3 67: F-Norm = 1.18024e+02 67: 67: @@ -68226,9 +68272,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -5.5862370e+01 -67: Maximum force = 4.2727301e+02 on atom 13 -67: Norm of force = 1.8452934e+02 +67: Potential Energy = -5.5862484e+01 +67: Maximum force = 4.2726132e+02 on atom 13 +67: Norm of force = 1.8452547e+02 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -68237,7 +68283,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (409 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (450 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68269,7 +68315,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68290,9 +68336,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.1937723e+02 -67: Maximum force = 9.9988623e+03 on atom 9 -67: Norm of force = 4.6166987e+03 +67: Potential Energy = 3.1937714e+02 +67: Maximum force = 9.9988643e+03 on atom 9 +67: Norm of force = 4.6166996e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -68303,7 +68349,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (349 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (104 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68339,7 +68385,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68363,9 +68409,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.5174380e+02 -67: Maximum force = 7.4208838e+03 on atom 9 -67: Norm of force = 3.5693002e+03 +67: Potential Energy = 1.5174426e+02 +67: Maximum force = 7.4208862e+03 on atom 9 +67: Norm of force = 3.5692992e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -68376,7 +68422,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (190 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (108 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68414,7 +68460,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -68437,9 +68483,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.5698462e+02 -67: Maximum force = 4.5705045e+02 on atom 17 -67: Norm of force = 1.8327341e+02 +67: Potential Energy = -1.5698431e+02 +67: Maximum force = 4.5699695e+02 on atom 17 +67: Norm of force = 1.8327127e+02 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -68458,7 +68504,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (18 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -68500,7 +68546,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -68516,8 +68562,8 @@ 67: Polak-Ribiere Conjugate Gradients: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 -67: F-max = 1.06799e+03 on atom 28 -67: F-Norm = 4.26916e+02 +67: F-max = 1.06801e+03 on atom 28 +67: F-Norm = 4.26922e+02 67: 67: 67: Energy minimization reached the maximum number of steps before the forces @@ -68526,9 +68572,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.6941095e+02 -67: Maximum force = 2.1832568e+02 on atom 17 -67: Norm of force = 7.9213569e+01 +67: Potential Energy = -1.6941071e+02 +67: Maximum force = 2.1830020e+02 on atom 17 +67: Norm of force = 7.9207704e+01 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -68547,8 +68593,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1329 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (19 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1151 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -68574,7 +68620,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68601,7 +68647,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68625,7 +68671,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68655,7 +68701,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68685,7 +68731,7 @@ 67: There were 3 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -68719,7 +68765,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (14 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68751,7 +68797,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68783,7 +68829,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (184 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (126 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68815,7 +68861,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68839,9 +68885,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.5625763e+02 -67: Maximum force = 7.5018252e+03 on atom 9 -67: Norm of force = 3.6139025e+03 +67: Potential Energy = 1.5625757e+02 +67: Maximum force = 7.5018242e+03 on atom 9 +67: Norm of force = 3.6139019e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -68850,7 +68896,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (56 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (130 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -68888,7 +68934,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -68924,9 +68970,9 @@ 67: 67: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 67: but did not reach the requested Fmax < 10. -67: Potential Energy = 5.6111725e+02 -67: Maximum force = 1.2685491e+04 on atom 10 -67: Norm of force = 6.0643622e+03 +67: Potential Energy = 5.6111731e+02 +67: Maximum force = 1.2685497e+04 on atom 10 +67: Norm of force = 6.0643635e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -68935,13 +68981,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (62 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (321 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (123 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (410 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (1984 ms total) +67: [==========] 12 tests from 2 test suites ran. (1718 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 2.00 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 1.74 sec test 68 Start 68: Minimize2RankTests @@ -68981,7 +69027,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69002,9 +69048,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -4.7990963e+01 -68: Maximum force = 1.8629601e+02 on atom 13 -68: Norm of force = 8.7721907e+01 +68: Potential Energy = -4.7991032e+01 +68: Maximum force = 1.8629765e+02 on atom 13 +68: Norm of force = 8.7722064e+01 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -69013,7 +69059,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (210 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (426 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69044,7 +69090,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69068,9 +69114,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -5.5862366e+01 -68: Maximum force = 4.2726111e+02 on atom 13 -68: Norm of force = 1.8452509e+02 +68: Potential Energy = -5.5862144e+01 +68: Maximum force = 4.2727667e+02 on atom 13 +68: Norm of force = 1.8453053e+02 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -69079,7 +69125,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (372 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (438 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69111,7 +69157,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69132,9 +69178,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 3.1937708e+02 -68: Maximum force = 9.9988643e+03 on atom 9 -68: Norm of force = 4.6166990e+03 +68: Potential Energy = 3.1937704e+02 +68: Maximum force = 9.9988633e+03 on atom 9 +68: Norm of force = 4.6166993e+03 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 68: @@ -69145,7 +69191,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (97 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69181,7 +69227,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69205,9 +69251,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.5174432e+02 -68: Maximum force = 7.4208867e+03 on atom 9 -68: Norm of force = 3.5692995e+03 +68: Potential Energy = 1.5174426e+02 +68: Maximum force = 7.4208862e+03 on atom 9 +68: Norm of force = 3.5692992e+03 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 68: @@ -69218,7 +69264,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (159 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (100 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69256,7 +69302,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -69279,9 +69325,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.5698450e+02 -68: Maximum force = 4.5703421e+02 on atom 17 -68: Norm of force = 1.8327605e+02 +68: Potential Energy = -1.5698425e+02 +68: Maximum force = 4.5699695e+02 on atom 17 +68: Norm of force = 1.8327127e+02 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -69300,7 +69346,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (19 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69342,7 +69388,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -69358,8 +69404,8 @@ 68: Polak-Ribiere Conjugate Gradients: 68: Tolerance (Fmax) = 1.00000e+01 68: Number of steps = 4 -68: F-max = 1.06799e+03 on atom 28 -68: F-Norm = 4.26916e+02 +68: F-max = 1.06801e+03 on atom 28 +68: F-Norm = 4.26922e+02 68: 68: 68: Energy minimization reached the maximum number of steps before the forces @@ -69368,9 +69414,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.6941095e+02 -68: Maximum force = 2.1832578e+02 on atom 17 -68: Norm of force = 7.9213586e+01 +68: Potential Energy = -1.6941101e+02 +68: Maximum force = 2.1832886e+02 on atom 17 +68: Norm of force = 7.9206610e+01 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -69389,8 +69435,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (813 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (24 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1107 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -69416,7 +69462,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69443,7 +69489,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69467,7 +69513,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69497,7 +69543,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69532,7 +69578,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69564,7 +69610,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69596,7 +69642,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (97 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69628,7 +69674,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69652,7 +69698,7 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.5625764e+02 +68: Potential Energy = 1.5625761e+02 68: Maximum force = 7.5018237e+03 on atom 9 68: Norm of force = 3.6139019e+03 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file @@ -69663,7 +69709,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (59 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (99 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69708,13 +69754,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (173 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (96 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (313 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (1304 ms total) +68: [==========] 12 tests from 2 test suites ran. (1572 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 1.32 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 1.60 sec test 69 Start 69: MdrunNonIntegratorTests @@ -69735,9 +69781,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 10.523 10.5227 0.1131 0.0598 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) -69: [----------] 1 test from NonbondedBenchTest (15 ms total) +69: Ewald all geom. 4xM 15.721 15.7209 0.0757 0.0401 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (22 ms) +69: [----------] 1 test from NonbondedBenchTest (22 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -69759,7 +69805,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69789,10 +69835,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.065 0.533 200.0 +69: Time: 0.067 0.034 199.6 69: (ns/day) (hour/ns) -69: Performance: 2.758 8.701 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 43.799 0.548 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69808,18 +69854,18 @@ 69: trr version: GMX_trn_file (single precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.0 +69: Time: 0.001 0.001 194.5 69: (ns/day) (hour/ns) -69: Performance: 3843.165 0.006 +69: Performance: 2542.548 0.009 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (540 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (46 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -69839,7 +69885,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69869,10 +69915,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 199.6 +69: Time: 0.025 0.013 199.2 69: (ns/day) (hour/ns) -69: Performance: 187.554 0.128 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 116.010 0.207 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69887,18 +69933,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.9 +69: Time: 0.001 0.001 193.4 69: (ns/day) (hour/ns) -69: Performance: 4320.192 0.006 +69: Performance: 2767.562 0.009 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (14 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (22 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -69913,7 +69959,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -69944,10 +69990,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.005 199.1 +69: Time: 0.024 0.012 198.9 69: (ns/day) (hour/ns) -69: Performance: 268.681 0.089 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 120.446 0.199 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -69963,18 +70009,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 42 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.6 +69: Time: 0.002 0.001 194.9 69: (ns/day) (hour/ns) -69: Performance: 4069.084 0.006 +69: Performance: 1486.271 0.016 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (15 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (23 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -69989,7 +70035,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -70020,10 +70066,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 199.1 +69: Time: 0.020 0.010 198.9 69: (ns/day) (hour/ns) -69: Performance: 286.140 0.084 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 149.514 0.161 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -70039,18 +70085,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.5 +69: Time: 0.001 0.001 194.2 69: (ns/day) (hour/ns) -69: Performance: 4034.443 0.006 +69: Performance: 2600.504 0.009 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (12 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (21 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -70077,7 +70123,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70109,10 +70155,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.9 +69: Time: 0.235 0.118 199.9 69: (ns/day) (hour/ns) -69: Performance: 216.397 0.111 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 12.497 1.920 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70127,18 +70173,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.4 +69: Time: 0.001 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 3969.455 0.006 +69: Performance: 1948.322 0.012 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (216 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (607 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -70165,7 +70211,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70197,10 +70243,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 199.6 +69: Time: 0.026 0.013 199.1 69: (ns/day) (hour/ns) -69: Performance: 128.244 0.187 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 114.206 0.210 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70215,18 +70261,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.6 +69: Time: 0.001 0.001 194.3 69: (ns/day) (hour/ns) -69: Performance: 3997.790 0.006 +69: Performance: 2671.550 0.009 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (296 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (427 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -70248,7 +70294,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 69: @@ -70281,10 +70327,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.359 0.179 199.9 +69: Time: 0.046 0.023 199.3 69: (ns/day) (hour/ns) -69: Performance: 8.185 2.932 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 63.396 0.379 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 69: @@ -70300,18 +70346,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 27 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.3 +69: Time: 0.001 0.001 195.1 69: (ns/day) (hour/ns) -69: Performance: 3478.596 0.007 +69: Performance: 2028.513 0.012 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (489 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (419 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -70333,7 +70379,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 69: @@ -70366,10 +70412,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 199.2 +69: Time: 0.029 0.014 199.1 69: (ns/day) (hour/ns) -69: Performance: 128.528 0.187 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 102.012 0.235 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 69: @@ -70385,18 +70431,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.6 +69: Time: 0.001 0.001 192.9 69: (ns/day) (hour/ns) -69: Performance: 2251.679 0.011 +69: Performance: 1980.898 0.012 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (219 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (439 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -70436,7 +70482,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70480,10 +70526,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.7 +69: Time: 0.025 0.013 198.6 69: (ns/day) (hour/ns) -69: Performance: 209.601 0.115 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 115.818 0.207 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70500,18 +70546,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 194.3 +69: Time: 0.002 0.001 196.0 69: (ns/day) (hour/ns) -69: Performance: 1695.732 0.014 +69: Performance: 1515.521 0.016 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (22 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (36 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -70551,7 +70597,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70595,10 +70641,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.9 +69: Time: 0.025 0.013 198.6 69: (ns/day) (hour/ns) -69: Performance: 177.559 0.135 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 114.450 0.210 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70615,18 +70661,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 194.2 +69: Time: 0.002 0.001 195.7 69: (ns/day) (hour/ns) -69: Performance: 1720.836 0.014 +69: Performance: 1542.076 0.016 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (22 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (37 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -70660,7 +70706,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -70705,10 +70751,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.9 +69: Time: 0.026 0.013 198.8 69: (ns/day) (hour/ns) -69: Performance: 163.907 0.146 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 110.261 0.218 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -70726,18 +70772,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 12 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 195.2 +69: Time: 0.003 0.001 195.0 69: (ns/day) (hour/ns) -69: Performance: 1056.887 0.023 +69: Performance: 1063.455 0.023 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (92 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (174 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -70771,7 +70817,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -70816,10 +70862,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 199.0 +69: Time: 0.036 0.018 199.1 69: (ns/day) (hour/ns) -69: Performance: 165.314 0.145 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 80.671 0.298 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -70837,19 +70883,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 193.9 +69: Time: 0.002 0.001 194.9 69: (ns/day) (hour/ns) -69: Performance: 1674.985 0.014 +69: Performance: 1242.556 0.019 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (49 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1992 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (94 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2352 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -70879,7 +70925,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70917,10 +70963,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.032 199.2 +69: Time: 0.057 0.029 199.1 69: (ns/day) (hour/ns) -69: Performance: 45.934 0.522 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 51.495 0.466 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70935,18 +70981,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 198.5 +69: Time: 0.003 0.002 158.3 69: (ns/day) (hour/ns) -69: Performance: 83.124 0.289 +69: Performance: 874.960 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (85 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (54 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -70974,7 +71020,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71012,10 +71058,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.074 0.037 199.3 +69: Time: 0.031 0.016 198.5 69: (ns/day) (hour/ns) -69: Performance: 39.785 0.603 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 94.421 0.254 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71030,18 +71076,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 181.1 +69: Time: 0.003 0.002 182.5 69: (ns/day) (hour/ns) -69: Performance: 1134.966 0.021 +69: Performance: 846.933 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (83 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -71069,7 +71115,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71107,10 +71153,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 198.7 +69: Time: 0.032 0.016 198.6 69: (ns/day) (hour/ns) -69: Performance: 95.925 0.250 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 91.867 0.261 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71125,18 +71171,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 184.2 +69: Time: 0.003 0.002 182.2 69: (ns/day) (hour/ns) -69: Performance: 1064.190 0.023 +69: Performance: 866.469 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (76 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (62 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -71164,7 +71210,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71202,10 +71248,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 198.8 +69: Time: 0.071 0.036 199.4 69: (ns/day) (hour/ns) -69: Performance: 82.859 0.290 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 41.275 0.581 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71220,18 +71266,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 179.9 +69: Time: 0.003 0.001 178.2 69: (ns/day) (hour/ns) -69: Performance: 1155.184 0.021 +69: Performance: 1017.607 0.024 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (75 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (62 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -71259,7 +71305,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71297,10 +71343,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 199.0 +69: Time: 0.028 0.014 198.5 69: (ns/day) (hour/ns) -69: Performance: 76.962 0.312 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 104.429 0.230 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71315,18 +71361,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 178.6 +69: Time: 0.002 0.001 181.4 69: (ns/day) (hour/ns) -69: Performance: 1123.376 0.021 +69: Performance: 1083.658 0.022 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (80 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (39 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -71354,7 +71400,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71392,10 +71438,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 198.6 +69: Time: 0.029 0.015 198.3 69: (ns/day) (hour/ns) -69: Performance: 105.687 0.227 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 100.698 0.238 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71410,15 +71456,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 20 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.012 196.9 +69: Time: 0.003 0.002 175.1 69: (ns/day) (hour/ns) -69: Performance: 125.215 0.192 +69: Performance: 898.308 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (89 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -71446,7 +71495,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71484,10 +71533,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 198.5 +69: Time: 0.029 0.015 198.4 69: (ns/day) (hour/ns) -69: Performance: 105.623 0.227 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 100.658 0.238 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71502,15 +71551,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 20 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 194.3 +69: Time: 0.003 0.002 181.7 69: (ns/day) (hour/ns) -69: Performance: 199.127 0.121 +69: Performance: 953.505 0.025 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (84 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (39 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -71538,7 +71590,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71576,10 +71628,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 198.1 +69: Time: 0.030 0.015 198.2 69: (ns/day) (hour/ns) -69: Performance: 76.033 0.316 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 97.578 0.246 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71594,18 +71646,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 186.1 +69: Time: 0.003 0.001 180.2 69: (ns/day) (hour/ns) -69: Performance: 889.873 0.027 +69: Performance: 991.246 0.024 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (66 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -71633,7 +71685,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71671,10 +71723,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 198.6 +69: Time: 0.030 0.015 198.5 69: (ns/day) (hour/ns) -69: Performance: 75.266 0.319 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 96.368 0.249 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71689,18 +71741,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.002 154.4 +69: Time: 0.004 0.002 179.1 69: (ns/day) (hour/ns) -69: Performance: 925.292 0.026 +69: Performance: 733.491 0.033 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (67 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -71728,7 +71780,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71766,10 +71818,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.067 0.033 199.1 +69: Time: 0.028 0.014 198.2 69: (ns/day) (hour/ns) -69: Performance: 43.870 0.547 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 104.918 0.229 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71784,15 +71836,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 197.4 +69: Time: 0.003 0.002 179.8 69: (ns/day) (hour/ns) -69: Performance: 107.341 0.224 +69: Performance: 776.872 0.031 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (86 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (39 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -71820,7 +71875,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71858,10 +71913,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.062 0.031 199.1 +69: Time: 0.027 0.014 198.1 69: (ns/day) (hour/ns) -69: Performance: 46.847 0.512 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 107.633 0.223 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71876,18 +71931,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 176.2 +69: Time: 0.003 0.002 180.0 69: (ns/day) (hour/ns) -69: Performance: 1156.485 0.021 +69: Performance: 864.645 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (88 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -71915,7 +71970,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71953,10 +72008,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.5 +69: Time: 0.032 0.016 199.1 69: (ns/day) (hour/ns) -69: Performance: 62.107 0.386 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 91.370 0.263 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71971,18 +72026,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.002 156.2 +69: Time: 0.003 0.001 180.5 69: (ns/day) (hour/ns) -69: Performance: 974.469 0.025 +69: Performance: 1013.589 0.024 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (82 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (41 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -72010,7 +72065,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72048,10 +72103,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.4 +69: Time: 0.035 0.017 199.2 69: (ns/day) (hour/ns) -69: Performance: 81.799 0.293 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 84.007 0.286 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72066,18 +72121,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 170.6 +69: Time: 0.002 0.001 176.6 69: (ns/day) (hour/ns) -69: Performance: 1104.643 0.022 +69: Performance: 1058.158 0.023 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (70 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -72105,7 +72160,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72142,14 +72197,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.068 0.034 199.6 +69: Time: 0.033 0.017 199.0 69: (ns/day) (hour/ns) -69: Performance: 42.966 0.559 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 87.273 0.275 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72164,18 +72216,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 157.4 +69: Time: 0.003 0.002 179.9 69: (ns/day) (hour/ns) -69: Performance: 996.215 0.024 +69: Performance: 852.677 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (54 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (42 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -72203,7 +72255,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72241,10 +72293,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.3 +69: Time: 0.030 0.015 199.0 69: (ns/day) (hour/ns) -69: Performance: 80.542 0.298 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 97.245 0.247 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72259,18 +72311,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.002 159.2 +69: Time: 0.003 0.002 178.6 69: (ns/day) (hour/ns) -69: Performance: 939.401 0.026 +69: Performance: 812.636 0.030 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (66 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (41 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -72298,7 +72350,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72336,10 +72388,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.5 +69: Time: 0.034 0.017 199.0 69: (ns/day) (hour/ns) -69: Performance: 62.308 0.385 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 87.172 0.275 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72354,18 +72406,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.042 0.021 198.2 +69: Time: 0.003 0.002 179.5 69: (ns/day) (hour/ns) -69: Performance: 69.314 0.346 +69: Performance: 815.541 0.029 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (80 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -72393,7 +72445,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72431,10 +72483,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.032 199.6 +69: Time: 0.037 0.018 199.2 69: (ns/day) (hour/ns) -69: Performance: 46.036 0.521 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 79.530 0.302 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72453,14 +72505,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 178.3 +69: Time: 0.003 0.002 176.9 69: (ns/day) (hour/ns) -69: Performance: 1102.863 0.022 +69: Performance: 853.032 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (90 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (44 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -72488,7 +72540,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72526,10 +72578,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.5 +69: Time: 0.035 0.017 199.2 69: (ns/day) (hour/ns) -69: Performance: 60.992 0.393 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 84.137 0.285 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72544,18 +72596,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 164.8 +69: Time: 0.003 0.002 158.5 69: (ns/day) (hour/ns) -69: Performance: 1019.628 0.024 +69: Performance: 764.436 0.031 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (68 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -72583,7 +72635,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72621,10 +72673,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.043 0.022 199.3 +69: Time: 0.037 0.018 199.2 69: (ns/day) (hour/ns) -69: Performance: 67.733 0.354 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 79.770 0.301 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72639,18 +72691,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 159.1 +69: Time: 0.003 0.002 177.2 69: (ns/day) (hour/ns) -69: Performance: 909.850 0.026 +69: Performance: 846.933 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (79 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (45 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -72678,7 +72730,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72716,10 +72768,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.4 +69: Time: 0.045 0.023 199.4 69: (ns/day) (hour/ns) -69: Performance: 74.840 0.321 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 64.999 0.369 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72734,15 +72786,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 197.7 +69: Time: 0.003 0.002 177.8 69: (ns/day) (hour/ns) -69: Performance: 109.852 0.218 +69: Performance: 818.357 0.029 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (67 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (48 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -72770,7 +72825,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72808,10 +72863,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.042 0.021 199.3 +69: Time: 0.051 0.026 199.4 69: (ns/day) (hour/ns) -69: Performance: 69.790 0.344 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 57.466 0.418 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72826,18 +72881,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.002 156.7 +69: Time: 0.003 0.002 179.3 69: (ns/day) (hour/ns) -69: Performance: 956.317 0.025 +69: Performance: 842.071 0.029 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (69 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (52 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -72865,7 +72920,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72903,10 +72958,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.054 0.027 199.5 +69: Time: 0.038 0.019 199.2 69: (ns/day) (hour/ns) -69: Performance: 53.977 0.445 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 77.499 0.310 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72921,18 +72976,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 161.1 +69: Time: 0.003 0.002 177.1 69: (ns/day) (hour/ns) -69: Performance: 864.888 0.028 +69: Performance: 862.104 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (83 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (45 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -72954,7 +73009,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -72993,10 +73048,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 198.5 +69: Time: 0.030 0.015 198.3 69: (ns/day) (hour/ns) -69: Performance: 105.212 0.228 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 96.984 0.247 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73012,18 +73067,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 162.8 +69: Time: 0.003 0.002 179.3 69: (ns/day) (hour/ns) -69: Performance: 771.424 0.031 +69: Performance: 859.578 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (100 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -73045,7 +73100,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73084,10 +73139,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.057 0.029 198.6 +69: Time: 0.031 0.016 198.3 69: (ns/day) (hour/ns) -69: Performance: 51.000 0.471 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 94.160 0.255 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73103,18 +73158,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 158.6 +69: Time: 0.003 0.002 178.0 69: (ns/day) (hour/ns) -69: Performance: 865.373 0.028 +69: Performance: 923.350 0.026 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (95 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -73136,7 +73191,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73175,10 +73230,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 198.5 +69: Time: 0.031 0.016 198.7 69: (ns/day) (hour/ns) -69: Performance: 103.168 0.233 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 94.112 0.255 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73194,15 +73249,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 18 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.010 193.6 +69: Time: 0.003 0.002 177.2 69: (ns/day) (hour/ns) -69: Performance: 148.459 0.162 +69: Performance: 811.459 0.030 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (101 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -73224,7 +73282,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73263,10 +73321,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.055 0.028 198.9 +69: Time: 0.037 0.019 198.5 69: (ns/day) (hour/ns) -69: Performance: 53.233 0.451 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 78.336 0.306 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73286,14 +73344,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 184.4 +69: Time: 0.003 0.002 177.1 69: (ns/day) (hour/ns) -69: Performance: 999.610 0.024 +69: Performance: 876.579 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (110 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -73315,7 +73373,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73354,10 +73412,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.057 0.029 199.1 +69: Time: 0.035 0.018 198.7 69: (ns/day) (hour/ns) -69: Performance: 50.917 0.471 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 83.450 0.288 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73373,18 +73431,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 177.8 +69: Time: 0.003 0.002 180.6 69: (ns/day) (hour/ns) -69: Performance: 934.698 0.026 +69: Performance: 856.947 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (111 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (58 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -73406,7 +73464,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73445,10 +73503,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.057 0.029 199.2 +69: Time: 0.041 0.020 198.8 69: (ns/day) (hour/ns) -69: Performance: 51.147 0.469 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 71.967 0.333 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73464,18 +73522,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 180.3 +69: Time: 0.003 0.002 176.5 69: (ns/day) (hour/ns) -69: Performance: 1000.746 0.024 +69: Performance: 782.000 0.031 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (105 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (62 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -73497,7 +73555,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73536,10 +73594,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 198.7 +69: Time: 0.035 0.018 198.6 69: (ns/day) (hour/ns) -69: Performance: 82.341 0.291 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 83.013 0.289 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73555,18 +73613,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 180.3 +69: Time: 0.003 0.002 177.3 69: (ns/day) (hour/ns) -69: Performance: 1005.319 0.024 +69: Performance: 870.017 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (94 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -73588,7 +73646,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73627,10 +73685,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.056 0.028 199.0 +69: Time: 0.037 0.019 199.0 69: (ns/day) (hour/ns) -69: Performance: 52.199 0.460 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 78.314 0.306 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73646,15 +73704,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 198.0 +69: Time: 0.003 0.002 175.2 69: (ns/day) (hour/ns) -69: Performance: 106.871 0.225 +69: Performance: 871.741 0.028 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (92 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (61 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -73676,7 +73737,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73715,10 +73776,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.0 +69: Time: 0.036 0.018 198.9 69: (ns/day) (hour/ns) -69: Performance: 72.795 0.330 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 81.812 0.293 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73734,18 +73795,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 92 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 197.9 +69: Time: 0.003 0.002 180.7 69: (ns/day) (hour/ns) -69: Performance: 82.480 0.291 +69: Performance: 807.947 0.030 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (118 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -73767,7 +73828,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73806,10 +73867,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 198.6 +69: Time: 0.294 0.147 199.8 69: (ns/day) (hour/ns) -69: Performance: 102.683 0.234 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 9.972 2.407 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73825,18 +73886,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 88 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 194.2 +69: Time: 0.003 0.002 174.7 69: (ns/day) (hour/ns) -69: Performance: 104.470 0.230 +69: Performance: 806.044 0.030 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (93 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (189 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -73858,7 +73919,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73897,10 +73958,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.104 0.052 199.6 +69: Time: 0.030 0.015 198.7 69: (ns/day) (hour/ns) -69: Performance: 28.190 0.851 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 95.755 0.251 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73916,21 +73977,24 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.008 35.3 +69: Time: 0.003 0.002 174.7 69: (ns/day) (hour/ns) -69: Performance: 186.934 0.128 +69: Performance: 834.091 0.029 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (245 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2974 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (58 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1782 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 46 tests from 3 test suites ran. (5296 ms total) +69: [==========] 46 tests from 3 test suites ran. (4317 ms total) 69: [ PASSED ] 46 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 5.32 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 4.34 sec test 70 Start 70: MdrunTpiTests @@ -73943,7 +74007,7 @@ 70: [ RUN ] Simple/TpiTest.ReproducesOutput/0 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: TPI is not implemented for GPUs. 70: @@ -73968,11 +74032,11 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (828 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (448 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: TPI is not implemented for GPUs. 70: @@ -73997,13 +74061,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (467 ms) -70: [----------] 2 tests from Simple/TpiTest (1297 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (418 ms) +70: [----------] 2 tests from Simple/TpiTest (867 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (1445 ms total) +70: [==========] 2 tests from 1 test suite ran. (961 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 1.49 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.98 sec test 71 Start 71: MdrunMpiTests @@ -74035,7 +74099,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74051,16 +74115,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 46 % of the run time was spent in domain decomposition, -71: 21 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in domain decomposition, +71: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.525 0.131 399.9 +71: Time: 0.002 0.001 380.2 71: (ns/day) (hour/ns) -71: Performance: 0.658 36.500 +71: Performance: 159.361 0.151 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -663683 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1497698321 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74069,7 +74133,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (555 ms) +71: [ OK ] MimicTest.OneQuantumMol (11 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -74092,7 +74156,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74108,16 +74172,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 83 % of the run time was spent in domain decomposition, -71: 5 % of the run time was spent in pair search, +71: NOTE: 26 % of the run time was spent in domain decomposition, +71: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.675 0.169 399.9 +71: Time: 0.002 0.000 380.5 71: (ns/day) (hour/ns) -71: Performance: 0.512 46.868 +71: Performance: 185.175 0.130 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -215515941 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1208493505 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74126,7 +74190,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (268 ms) +71: [ OK ] MimicTest.AllQuantumMol (7 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -74149,7 +74213,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74165,16 +74229,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 57 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, +71: NOTE: 25 % of the run time was spent in domain decomposition, +71: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.677 0.169 399.9 +71: Time: 0.002 0.000 379.1 71: (ns/day) (hour/ns) -71: Performance: 0.510 47.021 +71: Performance: 202.791 0.118 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -638296641 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -286261762 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74183,7 +74247,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (889 ms) +71: [ OK ] MimicTest.TwoQuantumMol (7 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -74206,7 +74270,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74222,15 +74286,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 40 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options +71: NOTE: 44 % of the run time was spent in domain decomposition, +71: 7 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.262 0.084 314.0 +71: Time: 0.004 0.001 389.3 71: (ns/day) (hour/ns) -71: Performance: 1.034 23.205 +71: Performance: 84.650 0.284 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -808559665 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -307331602 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -74247,8 +74312,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (234 ms) -71: [----------] 4 tests from MimicTest (1948 ms total) +71: [ OK ] MimicTest.BondCuts (21 ms) +71: [----------] 4 tests from MimicTest (47 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -74291,7 +74356,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -722207236 +71: Setting the LD random seed to -898629895 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74300,7 +74365,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -159433545 +71: Setting the LD random seed to -1231142145 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74317,7 +74382,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 2062511735 +71: Setting the LD random seed to -1968311361 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74332,7 +74397,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -23339139 +71: Setting the LD random seed to -75 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74356,7 +74421,7 @@ 71: 71: This run will generate roughly 0 Mb of data 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74375,29 +74440,24 @@ 71: 71: Dynamic load balancing report: 71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 23.7%. -71: The balanceable part of the MD step is 45%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 10.7%. +71: Average load imbalance: 7.1%. +71: The balanceable part of the MD step is 47%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 3.3%. 71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 71: -71: NOTE: 10.7 % of the available CPU time was lost due to load imbalance -71: in the domain decomposition. -71: You can consider manually changing the decomposition (option -dd); -71: e.g. by using fewer domains along the box dimension in which there is -71: considerable inhomogeneity in the simulated system. 71: -71: NOTE: 14 % of the run time was spent in domain decomposition, +71: NOTE: 16 % of the run time was spent in domain decomposition, 71: 1 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 9 % of the run time was spent communicating energies, +71: NOTE: 39 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.526 0.383 398.1 +71: Time: 0.139 0.035 397.0 71: (ns/day) (hour/ns) -71: Performance: 4.733 5.071 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (457 ms) +71: Performance: 51.931 0.462 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (66 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74412,7 +74472,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 71: @@ -74429,14 +74489,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 46 % of the run time was spent communicating energies, +71: NOTE: 31 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.062 0.016 397.6 +71: Time: 0.163 0.041 398.8 71: (ns/day) (hour/ns) -71: Performance: 116.856 0.205 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (47 ms) +71: Performance: 44.436 0.540 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (61 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74451,7 +74511,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74469,20 +74529,22 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 15.2%. -71: The balanceable part of the MD step is 28%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 4.3%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 3.1%. +71: The balanceable part of the MD step is 2%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.0%. 71: 71: +71: NOTE: 43 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 6.109 1.528 399.8 +71: Time: 2.397 0.599 399.9 71: (ns/day) (hour/ns) -71: Performance: 1.187 20.214 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (2003 ms) +71: Performance: 3.027 7.929 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (839 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74499,10 +74561,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.700 0.175 399.6 +71: Time: 1.396 0.349 399.8 71: (ns/day) (hour/ns) -71: Performance: 10.354 2.318 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (351 ms) +71: Performance: 5.196 4.619 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (537 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74510,7 +74572,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -74527,13 +74589,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 46 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.857 0.466 398.4 +71: Time: 1.572 0.393 399.8 71: (ns/day) (hour/ns) -71: Performance: 3.893 6.165 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (528 ms) +71: Performance: 4.614 5.201 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (444 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -74551,20 +74616,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.126 0.032 396.6 +71: Time: 2.298 0.575 399.9 71: (ns/day) (hour/ns) -71: Performance: 56.925 0.422 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (94 ms) +71: Performance: 3.157 7.603 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (605 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (3485 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (2559 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (5885 ms total) +71: [==========] 16 tests from 2 test suites ran. (2872 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -74573,7 +74638,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 5.93 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 2.89 sec test 72 Start 72: MdrunMultiSimTests @@ -74590,12 +74655,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (181 ms total) +72: [==========] 2 tests from 1 test suite ran. (140 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.22 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.16 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -74610,12 +74675,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (161 ms total) +73: [==========] 1 test from 1 test suite ran. (126 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.18 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.15 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -74675,7 +74740,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -1329409 +75: Setting the LD random seed to -1208217655 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74698,7 +74763,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to 935785439 +75: Setting the LD random seed to -77620129 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74724,7 +74789,7 @@ 75: 75: This run will generate roughly 0 Mb of data 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74741,13 +74806,13 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.037 0.018 199.0 +75: Time: 1.112 0.556 200.0 75: (ns/day) (hour/ns) -75: Performance: 98.136 0.245 +75: Performance: 3.263 7.355 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (205 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (732 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74764,11 +74829,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.034 0.017 198.9 +75: Time: 0.962 0.481 200.0 75: (ns/day) (hour/ns) -75: Performance: 107.380 0.224 +75: Performance: 3.771 6.364 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (25 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (490 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74794,7 +74859,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74809,11 +74874,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 190.4 +75: Time: 0.005 0.003 193.2 75: (ns/day) (hour/ns) -75: Performance: 41.731 0.575 +75: Performance: 31.189 0.769 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (642 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (584 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74894,7 +74959,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74911,11 +74976,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.033 0.017 198.9 +75: Time: 0.829 0.415 200.0 75: (ns/day) (hour/ns) -75: Performance: 108.179 0.222 +75: Performance: 4.375 5.486 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (25 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (423 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74932,10 +74997,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (901 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (2233 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (1075 ms total) +75: [==========] 19 tests from 1 test suite ran. (2374 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -74953,7 +75018,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 1.10 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 2.40 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -75000,7 +75065,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to -282077889 +76: Setting the LD random seed to -940785670 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -75023,7 +75088,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1798630071 +76: Setting the LD random seed to -56657221 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -75049,7 +75114,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75068,22 +75133,22 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 9.2%. -76: The balanceable part of the MD step is 13%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.2%. +76: Average load imbalance: 8.9%. +76: The balanceable part of the MD step is 5%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.5%. 76: 76: -76: NOTE: 24 % of the run time was spent communicating energies, +76: NOTE: 48 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.074 0.019 397.7 +76: Time: 2.784 0.696 399.9 76: (ns/day) (hour/ns) -76: Performance: 97.053 0.247 +76: Performance: 2.607 9.207 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (203 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (877 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75102,20 +75167,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.8%. -76: The balanceable part of the MD step is 12%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: Average load imbalance: 12.5%. +76: The balanceable part of the MD step is 9%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.1%. 76: 76: -76: NOTE: 22 % of the run time was spent communicating energies, +76: NOTE: 23 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.062 0.016 397.2 +76: Time: 0.089 0.022 398.3 76: (ns/day) (hour/ns) -76: Performance: 116.848 0.205 +76: Performance: 80.837 0.297 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (28 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (35 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75144,7 +75209,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75159,11 +75224,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.002 370.6 +76: Time: 0.011 0.003 385.0 76: (ns/day) (hour/ns) -76: Performance: 53.875 0.445 +76: Performance: 30.402 0.789 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1049 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (542 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75183,7 +75248,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75200,13 +75265,13 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.051 0.013 397.1 +76: Time: 2.050 0.513 399.9 76: (ns/day) (hour/ns) -76: Performance: 141.851 0.169 +76: Performance: 3.539 6.781 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (84 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (599 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75223,11 +75288,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.051 0.013 397.5 +76: Time: 1.286 0.322 399.8 76: (ns/day) (hour/ns) -76: Performance: 141.867 0.169 +76: Performance: 5.639 4.256 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (19 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (353 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75253,7 +75318,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75268,11 +75333,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.002 380.9 +76: Time: 0.010 0.003 380.5 76: (ns/day) (hour/ns) -76: Performance: 51.062 0.470 +76: Performance: 34.358 0.699 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (394 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (422 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75290,7 +75355,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75308,22 +75373,21 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 17.1%. -76: The balanceable part of the MD step is 12%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.1%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 6.2%. +76: The balanceable part of the MD step is 10%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. 76: 76: -76: NOTE: 48 % of the run time was spent communicating energies, +76: NOTE: 49 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.579 0.145 399.8 +76: Time: 3.443 0.861 399.9 76: (ns/day) (hour/ns) -76: Performance: 12.525 1.916 +76: Performance: 2.108 11.386 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (152 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (875 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75342,10 +75406,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (1935 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (3707 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (2147 ms total) +76: [==========] 19 tests from 1 test suite ran. (3950 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -75360,7 +75424,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 2.16 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 3.98 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -75389,7 +75453,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75416,9 +75480,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.969 0.969 100.0 77: (ns/day) (hour/ns) -77: Performance: 185.348 0.129 +77: Performance: 1.515 15.839 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75437,7 +75501,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75464,9 +75528,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.5 +77: Time: 0.911 0.911 100.0 77: (ns/day) (hour/ns) -77: Performance: 312.261 0.077 +77: Performance: 1.611 14.894 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75500,7 +75564,7 @@ 77: 77: 77: There were 5 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75527,9 +75591,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.004 99.4 +77: Time: 1.603 1.603 100.0 77: (ns/day) (hour/ns) -77: Performance: 343.017 0.070 +77: Performance: 0.916 26.190 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75559,7 +75623,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75586,9 +75650,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.024 0.024 99.9 +77: Time: 0.014 0.014 99.5 77: (ns/day) (hour/ns) -77: Performance: 60.027 0.400 +77: Performance: 104.999 0.229 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75618,7 +75682,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75645,9 +75709,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.6 +77: Time: 0.012 0.012 99.2 77: (ns/day) (hour/ns) -77: Performance: 215.240 0.112 +77: Performance: 120.898 0.199 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75677,7 +75741,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75704,18 +75768,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.5 +77: Time: 0.012 0.012 99.5 77: (ns/day) (hour/ns) -77: Performance: 263.679 0.091 +77: Performance: 125.773 0.191 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (78 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (78 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5185 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (5185 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (775 ms total) +77: [==========] 1 test from 1 test suite ran. (5259 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.79 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 5.28 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -75744,7 +75808,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -75776,18 +75840,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.3%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 1.2%. +78: The balanceable part of the MD step is 40%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 43 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 198.6 +78: Time: 0.022 0.011 198.3 78: (ns/day) (hour/ns) -78: Performance: 154.581 0.155 +78: Performance: 131.191 0.183 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75806,7 +75870,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -75838,18 +75902,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.0%. -78: The balanceable part of the MD step is 49%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.5%. +78: Average load imbalance: 3.2%. +78: The balanceable part of the MD step is 53%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.7%. 78: 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 198.2 +78: Time: 0.015 0.008 197.7 78: (ns/day) (hour/ns) -78: Performance: 295.139 0.081 +78: Performance: 192.188 0.125 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75883,7 +75947,7 @@ 78: 78: 78: There were 5 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -75915,18 +75979,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.5%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: Average load imbalance: 2.6%. +78: The balanceable part of the MD step is 50%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.3%. 78: 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 198.1 +78: Time: 0.016 0.008 197.4 78: (ns/day) (hour/ns) -78: Performance: 296.076 0.081 +78: Performance: 184.016 0.130 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75956,7 +76020,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -75987,20 +76051,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 5.7%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.7%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 0.2%. +78: The balanceable part of the MD step is 45%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.012 0.006 198.5 +78: Time: 0.017 0.009 197.5 78: (ns/day) (hour/ns) -78: Performance: 238.625 0.101 +78: Performance: 167.013 0.144 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -76030,7 +76093,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76062,18 +76125,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.9%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.4%. +78: Average load imbalance: 1.4%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.109 0.055 199.7 +78: Time: 0.020 0.010 197.7 78: (ns/day) (hour/ns) -78: Performance: 26.835 0.894 +78: Performance: 146.383 0.164 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -76103,7 +76166,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76134,29 +76197,28 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 4.3%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.0%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 3.3%. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.4%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.006 198.7 +78: Time: 0.021 0.010 198.0 78: (ns/day) (hour/ns) -78: Performance: 227.513 0.105 +78: Performance: 141.017 0.170 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (117 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (117 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (102 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (102 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (659 ms total) +78: [==========] 1 test from 1 test suite ran. (166 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.67 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.18 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -76185,7 +76247,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76212,9 +76274,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 153.256 0.157 +79: Performance: 130.369 0.184 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76233,7 +76295,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76260,9 +76322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.0 +79: Time: 0.006 0.006 99.1 79: (ns/day) (hour/ns) -79: Performance: 361.029 0.066 +79: Performance: 228.043 0.105 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76291,7 +76353,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76318,9 +76380,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.3 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 296.525 0.081 +79: Performance: 199.469 0.120 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76350,7 +76412,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76377,9 +76439,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.4 +79: Time: 0.010 0.010 99.1 79: (ns/day) (hour/ns) -79: Performance: 231.732 0.104 +79: Performance: 150.854 0.159 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76409,7 +76471,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76436,9 +76498,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.009 0.009 99.2 79: (ns/day) (hour/ns) -79: Performance: 218.911 0.110 +79: Performance: 170.399 0.141 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76468,7 +76530,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76495,12 +76557,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.5 +79: Time: 0.048 0.048 99.9 79: (ns/day) (hour/ns) -79: Performance: 191.555 0.125 +79: Performance: 30.698 0.782 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (138 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -76528,7 +76590,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76555,9 +76617,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.032 0.032 99.8 79: (ns/day) (hour/ns) -79: Performance: 187.133 0.128 +79: Performance: 45.847 0.523 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76584,7 +76646,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76611,9 +76673,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.005 99.3 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 324.156 0.074 +79: Performance: 114.658 0.209 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76642,7 +76704,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76669,9 +76731,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 341.553 0.070 +79: Performance: 202.312 0.119 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76701,7 +76763,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76728,9 +76790,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 227.807 0.105 +79: Performance: 141.952 0.169 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76760,7 +76822,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76787,9 +76849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.009 0.010 99.0 79: (ns/day) (hour/ns) -79: Performance: 188.357 0.127 +79: Performance: 154.366 0.155 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76819,7 +76881,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76846,12 +76908,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.010 0.010 99.1 79: (ns/day) (hour/ns) -79: Performance: 215.964 0.111 +79: Performance: 145.338 0.165 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (66 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (126 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -76871,7 +76933,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76898,9 +76960,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 183.778 0.131 +79: Performance: 135.714 0.177 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76919,7 +76981,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76946,9 +77008,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.008 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 327.013 0.073 +79: Performance: 183.728 0.131 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76969,7 +77031,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76996,9 +77058,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.8 +79: Time: 0.008 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 47.853 0.502 +79: Performance: 174.230 0.138 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77020,7 +77082,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77047,9 +77109,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.047 99.9 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 30.935 0.776 +79: Performance: 123.054 0.195 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -77071,7 +77133,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77098,9 +77160,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.010 0.010 99.0 79: (ns/day) (hour/ns) -79: Performance: 218.260 0.110 +79: Performance: 140.412 0.171 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -77122,7 +77184,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77149,12 +77211,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.015 0.015 99.4 79: (ns/day) (hour/ns) -79: Performance: 218.989 0.110 +79: Performance: 96.852 0.248 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (185 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (111 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -77174,7 +77236,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77201,9 +77263,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.012 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 215.957 0.111 +79: Performance: 126.706 0.189 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77222,7 +77284,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77249,9 +77311,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 290.211 0.083 +79: Performance: 199.695 0.120 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77272,7 +77334,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77299,9 +77361,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 355.672 0.067 +79: Performance: 207.504 0.116 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77323,7 +77385,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77350,9 +77412,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 211.124 0.114 +79: Performance: 161.802 0.148 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77374,7 +77436,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77401,9 +77463,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.020 0.020 99.7 79: (ns/day) (hour/ns) -79: Performance: 227.211 0.106 +79: Performance: 73.479 0.327 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77425,7 +77487,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77452,12 +77514,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 259.077 0.093 +79: Performance: 160.482 0.150 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (59 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (112 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -77472,7 +77534,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77500,9 +77562,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.010 0.010 99.3 79: (ns/day) (hour/ns) -79: Performance: 240.883 0.100 +79: Performance: 150.939 0.159 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77516,7 +77578,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77544,9 +77606,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.006 0.006 99.1 79: (ns/day) (hour/ns) -79: Performance: 366.331 0.066 +79: Performance: 247.582 0.097 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77570,7 +77632,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77598,9 +77660,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.0 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 283.246 0.085 +79: Performance: 166.027 0.145 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77625,7 +77687,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77653,9 +77715,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.008 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 184.201 0.130 +79: Performance: 171.537 0.140 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77680,7 +77742,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77708,9 +77770,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 240.629 0.100 +79: Performance: 168.502 0.142 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77735,7 +77797,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77763,12 +77825,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 193.705 0.124 +79: Performance: 184.548 0.130 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (63 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (93 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -77791,7 +77853,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77819,9 +77881,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.5 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 210.216 0.114 +79: Performance: 128.127 0.187 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77843,7 +77905,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77871,9 +77933,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.007 0.007 99.0 79: (ns/day) (hour/ns) -79: Performance: 333.546 0.072 +79: Performance: 214.528 0.112 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77897,7 +77959,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77925,9 +77987,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.005 99.3 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 325.338 0.074 +79: Performance: 207.267 0.116 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77952,7 +78014,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77980,9 +78042,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.4 +79: Time: 0.010 0.011 98.9 79: (ns/day) (hour/ns) -79: Performance: 137.750 0.174 +79: Performance: 139.664 0.172 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -78007,7 +78069,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78035,9 +78097,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.2 +79: Time: 0.024 0.024 99.6 79: (ns/day) (hour/ns) -79: Performance: 241.649 0.099 +79: Performance: 61.927 0.388 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -78062,7 +78124,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78090,12 +78152,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.007 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 225.020 0.107 +79: Performance: 166.814 0.144 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (70 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (112 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -78110,7 +78172,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78138,9 +78200,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.010 0.010 99.3 79: (ns/day) (hour/ns) -79: Performance: 210.173 0.114 +79: Performance: 151.791 0.158 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78154,7 +78216,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78182,9 +78244,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.006 0.006 99.0 79: (ns/day) (hour/ns) -79: Performance: 200.802 0.120 +79: Performance: 242.362 0.099 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78200,7 +78262,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78228,9 +78290,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.9 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 36.974 0.649 +79: Performance: 196.585 0.122 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78247,7 +78309,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78275,9 +78337,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.008 0.008 98.8 79: (ns/day) (hour/ns) -79: Performance: 205.999 0.117 +79: Performance: 188.380 0.127 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -78294,7 +78356,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78322,9 +78384,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.5 +79: Time: 0.009 0.009 98.4 79: (ns/day) (hour/ns) -79: Performance: 221.907 0.108 +79: Performance: 155.335 0.155 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -78341,7 +78403,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78369,12 +78431,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.2 +79: Time: 0.051 0.051 99.9 79: (ns/day) (hour/ns) -79: Performance: 217.259 0.110 +79: Performance: 28.702 0.836 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (103 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (133 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -78389,7 +78451,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78417,9 +78479,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.3 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 227.479 0.106 +79: Performance: 116.154 0.207 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78433,7 +78495,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78461,9 +78523,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 275.950 0.087 +79: Performance: 222.871 0.108 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78479,7 +78541,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78507,9 +78569,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.008 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 285.094 0.084 +79: Performance: 189.522 0.127 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78526,7 +78588,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78554,9 +78616,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.012 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 218.686 0.110 +79: Performance: 126.868 0.189 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78573,7 +78635,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78601,9 +78663,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 163.355 0.147 +79: Performance: 150.751 0.159 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78620,7 +78682,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78648,12 +78710,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 264.505 0.091 +79: Performance: 133.101 0.180 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (65 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (100 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -78673,7 +78735,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78701,9 +78763,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 231.802 0.104 +79: Performance: 120.343 0.199 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78722,7 +78784,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78750,9 +78812,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.1 +79: Time: 0.008 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 355.508 0.068 +79: Performance: 187.880 0.128 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78781,7 +78843,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78809,9 +78871,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 277.442 0.087 +79: Performance: 173.036 0.139 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78841,7 +78903,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78869,9 +78931,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 275.395 0.087 +79: Performance: 133.332 0.180 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -78901,7 +78963,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78929,9 +78991,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.2 79: (ns/day) (hour/ns) -79: Performance: 261.774 0.092 +79: Performance: 165.866 0.145 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -78961,7 +79023,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78989,12 +79051,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 269.445 0.089 +79: Performance: 154.692 0.155 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (59 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (100 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -79022,7 +79084,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79050,9 +79112,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 255.372 0.094 +79: Performance: 152.256 0.158 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79079,7 +79141,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79107,9 +79169,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.007 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 313.405 0.077 +79: Performance: 195.104 0.123 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79138,7 +79200,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79166,9 +79228,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 249.862 0.096 +79: Performance: 188.179 0.128 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79198,7 +79260,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79226,9 +79288,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.009 0.009 99.0 79: (ns/day) (hour/ns) -79: Performance: 163.108 0.147 +79: Performance: 157.487 0.152 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -79258,7 +79320,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79286,9 +79348,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.010 0.010 99.0 79: (ns/day) (hour/ns) -79: Performance: 205.114 0.117 +79: Performance: 150.999 0.159 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -79318,7 +79380,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79346,12 +79408,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 270.415 0.089 +79: Performance: 166.832 0.144 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (61 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (94 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -79371,7 +79433,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79399,9 +79461,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.010 0.010 99.3 79: (ns/day) (hour/ns) -79: Performance: 167.914 0.143 +79: Performance: 149.856 0.160 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79420,7 +79482,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79448,9 +79510,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 359.093 0.067 +79: Performance: 214.073 0.112 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79471,7 +79533,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79499,9 +79561,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 286.100 0.084 +79: Performance: 215.866 0.111 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79523,7 +79585,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79551,9 +79613,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.010 0.010 99.2 79: (ns/day) (hour/ns) -79: Performance: 247.453 0.097 +79: Performance: 144.540 0.166 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79575,7 +79637,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79603,9 +79665,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.011 0.011 99.3 79: (ns/day) (hour/ns) -79: Performance: 182.986 0.131 +79: Performance: 138.434 0.173 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79627,7 +79689,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79655,12 +79717,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.010 0.010 99.3 79: (ns/day) (hour/ns) -79: Performance: 223.194 0.108 +79: Performance: 149.145 0.161 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (64 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (94 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -79680,7 +79742,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79708,9 +79770,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 197.171 0.122 +79: Performance: 157.162 0.153 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79729,7 +79791,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79757,9 +79819,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.006 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 292.179 0.082 +79: Performance: 225.638 0.106 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79780,7 +79842,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79808,9 +79870,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.2 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 333.564 0.072 +79: Performance: 216.884 0.111 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79832,7 +79894,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79860,9 +79922,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.009 0.009 99.1 79: (ns/day) (hour/ns) -79: Performance: 187.737 0.128 +79: Performance: 162.798 0.147 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -79884,7 +79946,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79912,9 +79974,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 248.652 0.097 +79: Performance: 169.247 0.142 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -79936,7 +79998,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79964,12 +80026,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 207.903 0.115 +79: Performance: 168.585 0.142 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (67 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (91 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -79984,7 +80046,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80012,9 +80074,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 259.142 0.093 +79: Performance: 161.099 0.149 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80028,7 +80090,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80056,9 +80118,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.006 0.006 99.1 79: (ns/day) (hour/ns) -79: Performance: 148.907 0.161 +79: Performance: 232.554 0.103 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80082,7 +80144,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80110,9 +80172,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 192.717 0.125 +79: Performance: 215.798 0.111 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80137,7 +80199,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80165,9 +80227,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 243.185 0.099 +79: Performance: 147.556 0.163 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -80192,7 +80254,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80220,9 +80282,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.010 0.010 99.5 79: (ns/day) (hour/ns) -79: Performance: 211.712 0.113 +79: Performance: 145.754 0.165 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -80247,7 +80309,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80275,12 +80337,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 179.478 0.134 +79: Performance: 171.223 0.140 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (76 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (94 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -80303,7 +80365,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80331,9 +80393,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.010 0.010 99.3 79: (ns/day) (hour/ns) -79: Performance: 212.332 0.113 +79: Performance: 152.872 0.157 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80355,7 +80417,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80383,9 +80445,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.008 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 313.836 0.076 +79: Performance: 182.585 0.131 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80409,7 +80471,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80437,9 +80499,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.007 0.007 99.3 79: (ns/day) (hour/ns) -79: Performance: 336.149 0.071 +79: Performance: 220.525 0.109 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80464,7 +80526,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80492,9 +80554,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 159.613 0.150 +79: Performance: 138.552 0.173 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80519,7 +80581,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80547,9 +80609,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.009 0.010 99.2 79: (ns/day) (hour/ns) -79: Performance: 165.031 0.145 +79: Performance: 154.436 0.155 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80574,7 +80636,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80602,12 +80664,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.8 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 130.234 0.184 +79: Performance: 154.758 0.155 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (71 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (100 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -80622,7 +80684,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80650,9 +80712,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 192.537 0.125 +79: Performance: 159.374 0.151 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80666,7 +80728,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80694,9 +80756,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.007 0.007 99.1 79: (ns/day) (hour/ns) -79: Performance: 357.136 0.067 +79: Performance: 206.005 0.117 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80712,7 +80774,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80740,9 +80802,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.6 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 301.193 0.080 +79: Performance: 216.161 0.111 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80759,7 +80821,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80787,9 +80849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 244.129 0.098 +79: Performance: 140.930 0.170 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80806,7 +80868,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80834,9 +80896,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.019 0.019 99.7 79: (ns/day) (hour/ns) -79: Performance: 255.679 0.094 +79: Performance: 78.800 0.305 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80853,7 +80915,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80881,12 +80943,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 235.191 0.102 +79: Performance: 81.590 0.294 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (60 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (127 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -80901,7 +80963,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80929,9 +80991,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 226.517 0.106 +79: Performance: 107.515 0.223 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80945,7 +81007,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80973,9 +81035,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.012 0.012 99.2 79: (ns/day) (hour/ns) -79: Performance: 257.873 0.093 +79: Performance: 125.865 0.191 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80991,7 +81053,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81019,9 +81081,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.012 0.012 99.2 79: (ns/day) (hour/ns) -79: Performance: 302.970 0.079 +79: Performance: 121.279 0.198 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81038,7 +81100,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81066,9 +81128,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.030 0.030 99.7 79: (ns/day) (hour/ns) -79: Performance: 236.273 0.102 +79: Performance: 48.342 0.496 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -81085,7 +81147,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81113,9 +81175,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.013 0.013 99.4 79: (ns/day) (hour/ns) -79: Performance: 193.815 0.124 +79: Performance: 110.514 0.217 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -81132,7 +81194,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81160,12 +81222,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 241.421 0.099 +79: Performance: 82.192 0.292 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (62 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (163 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -81185,7 +81247,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81212,9 +81274,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.034 0.034 99.8 79: (ns/day) (hour/ns) -79: Performance: 189.144 0.127 +79: Performance: 43.481 0.552 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81233,7 +81295,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81260,9 +81322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 146.447 0.164 +79: Performance: 90.868 0.264 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81291,7 +81353,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81318,9 +81380,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 259.656 0.092 +79: Performance: 93.990 0.255 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81350,7 +81412,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81377,9 +81439,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.8 +79: Time: 0.033 0.033 99.8 79: (ns/day) (hour/ns) -79: Performance: 131.432 0.183 +79: Performance: 44.398 0.541 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -81409,7 +81471,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81436,9 +81498,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.044 0.044 99.9 79: (ns/day) (hour/ns) -79: Performance: 188.167 0.128 +79: Performance: 33.138 0.724 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -81468,7 +81530,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81495,12 +81557,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.023 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 148.398 0.162 +79: Performance: 64.054 0.375 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (78 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (241 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -81528,7 +81590,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81555,9 +81617,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 155.187 0.155 +79: Performance: 67.191 0.357 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81584,7 +81646,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81611,9 +81673,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.023 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 202.938 0.118 +79: Performance: 63.452 0.378 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81642,7 +81704,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81669,9 +81731,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 215.157 0.112 +79: Performance: 94.251 0.255 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81701,7 +81763,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81728,9 +81790,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 202.278 0.119 +79: Performance: 95.868 0.250 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81760,7 +81822,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81787,9 +81849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.9 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 83.811 0.286 +79: Performance: 72.715 0.330 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81819,7 +81881,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81846,12 +81908,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.028 0.029 99.7 79: (ns/day) (hour/ns) -79: Performance: 182.169 0.132 +79: Performance: 51.480 0.466 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (83 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (180 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -81871,7 +81933,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81898,9 +81960,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.036 0.037 98.0 79: (ns/day) (hour/ns) -79: Performance: 140.521 0.171 +79: Performance: 39.506 0.608 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81919,7 +81981,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81946,9 +82008,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 184.129 0.130 +79: Performance: 80.908 0.297 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81969,7 +82031,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81996,9 +82058,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.023 0.023 99.6 79: (ns/day) (hour/ns) -79: Performance: 164.282 0.146 +79: Performance: 64.095 0.374 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82020,7 +82082,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82047,9 +82109,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 170.995 0.140 +79: Performance: 79.619 0.301 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -82071,7 +82133,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82098,9 +82160,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.8 +79: Time: 0.022 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 129.795 0.185 +79: Performance: 65.224 0.368 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -82122,7 +82184,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82149,12 +82211,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.027 0.027 99.7 79: (ns/day) (hour/ns) -79: Performance: 166.818 0.144 +79: Performance: 54.365 0.441 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (83 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (219 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -82169,7 +82231,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82197,9 +82259,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.024 0.024 99.6 79: (ns/day) (hour/ns) -79: Performance: 155.476 0.154 +79: Performance: 60.981 0.394 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82213,7 +82275,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82241,9 +82303,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.016 0.016 99.4 79: (ns/day) (hour/ns) -79: Performance: 249.629 0.096 +79: Performance: 89.075 0.269 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82267,7 +82329,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82295,9 +82357,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 297.656 0.081 +79: Performance: 80.401 0.299 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82322,7 +82384,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82350,9 +82412,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.024 0.024 99.6 79: (ns/day) (hour/ns) -79: Performance: 188.058 0.128 +79: Performance: 60.832 0.395 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -82377,7 +82439,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82405,9 +82467,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.016 0.016 99.4 79: (ns/day) (hour/ns) -79: Performance: 181.546 0.132 +79: Performance: 93.910 0.256 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -82432,7 +82494,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82460,12 +82522,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.013 0.013 99.4 79: (ns/day) (hour/ns) -79: Performance: 144.283 0.166 +79: Performance: 111.826 0.215 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (70 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (173 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -82488,7 +82550,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82516,9 +82578,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.021 0.021 99.6 79: (ns/day) (hour/ns) -79: Performance: 165.781 0.145 +79: Performance: 68.662 0.350 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82540,7 +82602,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82568,9 +82630,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.028 0.029 99.7 79: (ns/day) (hour/ns) -79: Performance: 255.467 0.094 +79: Performance: 51.393 0.467 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82594,7 +82656,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82622,9 +82684,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.6 +79: Time: 0.030 0.030 99.6 79: (ns/day) (hour/ns) -79: Performance: 268.576 0.089 +79: Performance: 48.230 0.498 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82649,7 +82711,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82677,9 +82739,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.039 0.039 99.7 79: (ns/day) (hour/ns) -79: Performance: 181.814 0.132 +79: Performance: 37.531 0.639 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82704,7 +82766,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82732,9 +82794,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.038 0.038 99.7 79: (ns/day) (hour/ns) -79: Performance: 182.234 0.132 +79: Performance: 38.563 0.622 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82759,7 +82821,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82787,12 +82849,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.009 99.7 +79: Time: 0.042 0.043 99.6 79: (ns/day) (hour/ns) -79: Performance: 172.474 0.139 +79: Performance: 34.479 0.696 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (70 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (290 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -82807,7 +82869,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82835,9 +82897,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.041 0.042 99.6 79: (ns/day) (hour/ns) -79: Performance: 145.548 0.165 +79: Performance: 35.308 0.680 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82851,7 +82913,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82879,9 +82941,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.038 0.038 99.6 79: (ns/day) (hour/ns) -79: Performance: 209.937 0.114 +79: Performance: 38.609 0.622 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82897,7 +82959,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82925,9 +82987,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.036 0.036 99.7 79: (ns/day) (hour/ns) -79: Performance: 207.204 0.116 +79: Performance: 41.013 0.585 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82944,7 +83006,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82972,9 +83034,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.046 0.046 99.8 79: (ns/day) (hour/ns) -79: Performance: 185.042 0.130 +79: Performance: 31.994 0.750 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -82991,7 +83053,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83019,9 +83081,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.042 0.042 99.7 79: (ns/day) (hour/ns) -79: Performance: 193.037 0.124 +79: Performance: 34.578 0.694 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -83038,7 +83100,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83066,12 +83128,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.045 0.045 99.7 79: (ns/day) (hour/ns) -79: Performance: 196.091 0.122 +79: Performance: 32.463 0.739 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (70 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (364 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -83086,7 +83148,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83114,9 +83176,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.8 +79: Time: 0.045 0.045 99.6 79: (ns/day) (hour/ns) -79: Performance: 139.235 0.172 +79: Performance: 32.733 0.733 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83130,7 +83192,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83158,9 +83220,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.035 0.035 99.7 79: (ns/day) (hour/ns) -79: Performance: 170.159 0.141 +79: Performance: 42.411 0.566 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83184,7 +83246,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83212,9 +83274,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.036 0.036 99.6 79: (ns/day) (hour/ns) -79: Performance: 201.854 0.119 +79: Performance: 40.784 0.588 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83239,7 +83301,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83267,9 +83329,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.039 0.039 99.8 79: (ns/day) (hour/ns) -79: Performance: 137.051 0.175 +79: Performance: 38.032 0.631 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -83294,7 +83356,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83322,9 +83384,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.042 0.043 99.8 79: (ns/day) (hour/ns) -79: Performance: 173.230 0.139 +79: Performance: 34.479 0.696 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -83349,7 +83411,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83377,12 +83439,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.028 0.028 99.6 79: (ns/day) (hour/ns) -79: Performance: 170.616 0.141 +79: Performance: 51.905 0.462 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (83 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (347 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -83403,7 +83465,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83431,9 +83493,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.030 0.030 99.3 79: (ns/day) (hour/ns) -79: Performance: 171.313 0.140 +79: Performance: 48.828 0.492 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83453,7 +83515,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83481,9 +83543,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.033 0.033 99.7 79: (ns/day) (hour/ns) -79: Performance: 220.802 0.109 +79: Performance: 44.962 0.534 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83513,7 +83575,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83541,9 +83603,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.031 0.031 99.7 79: (ns/day) (hour/ns) -79: Performance: 238.017 0.101 +79: Performance: 46.971 0.511 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83574,7 +83636,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83602,9 +83664,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.033 0.033 99.7 79: (ns/day) (hour/ns) -79: Performance: 176.087 0.136 +79: Performance: 44.537 0.539 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83635,7 +83697,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83663,9 +83725,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.035 0.035 99.7 79: (ns/day) (hour/ns) -79: Performance: 176.193 0.136 +79: Performance: 41.411 0.580 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83696,7 +83758,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83724,12 +83786,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.047 0.047 99.8 79: (ns/day) (hour/ns) -79: Performance: 170.554 0.141 +79: Performance: 31.408 0.764 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (70 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (292 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -83744,7 +83806,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83772,9 +83834,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.029 0.029 99.6 79: (ns/day) (hour/ns) -79: Performance: 181.055 0.133 +79: Performance: 50.720 0.473 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83788,7 +83850,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83816,9 +83878,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.5 +79: Time: 0.015 0.015 99.4 79: (ns/day) (hour/ns) -79: Performance: 214.021 0.112 +79: Performance: 99.958 0.240 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83834,7 +83896,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83862,9 +83924,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.5 +79: Time: 0.014 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 216.663 0.111 +79: Performance: 101.153 0.237 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83881,7 +83943,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83909,9 +83971,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.6 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 169.583 0.142 +79: Performance: 91.475 0.262 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -83928,7 +83990,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83956,9 +84018,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.7 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 126.722 0.189 +79: Performance: 75.705 0.317 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -83975,7 +84037,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -84003,18 +84065,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.035 0.036 99.6 79: (ns/day) (hour/ns) -79: Performance: 176.097 0.136 +79: Performance: 41.283 0.581 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (76 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1896 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (175 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4082 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (2282 ms total) +79: [==========] 25 tests from 1 test suite ran. (4159 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 2.29 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 4.19 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -84043,7 +84105,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84075,18 +84137,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 13%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.6 +80: Time: 0.074 0.037 199.4 80: (ns/day) (hour/ns) -80: Performance: 162.832 0.147 +80: Performance: 39.526 0.607 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84105,7 +84167,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84136,20 +84198,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.4%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 43 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 196.7 +80: Time: 0.039 0.020 199.0 80: (ns/day) (hour/ns) -80: Performance: 333.971 0.072 +80: Performance: 74.569 0.322 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84178,7 +84239,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84210,18 +84271,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 39%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.029 0.015 198.6 80: (ns/day) (hour/ns) -80: Performance: 302.583 0.079 +80: Performance: 99.905 0.240 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84251,7 +84312,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84283,18 +84344,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 37%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 199.0 +80: Time: 0.055 0.028 199.1 80: (ns/day) (hour/ns) -80: Performance: 186.036 0.129 +80: Performance: 52.852 0.454 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -84324,7 +84385,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84356,18 +84417,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 4.4%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 198.9 +80: Time: 0.053 0.026 199.3 80: (ns/day) (hour/ns) -80: Performance: 200.257 0.120 +80: Performance: 55.503 0.432 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -84397,7 +84458,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84428,23 +84489,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.0%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.2%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 199.1 +80: Time: 0.051 0.025 199.1 80: (ns/day) (hour/ns) -80: Performance: 167.850 0.143 +80: Performance: 57.889 0.415 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (73 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (323 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -84472,7 +84532,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84504,18 +84564,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.7 +80: Time: 0.033 0.016 198.7 80: (ns/day) (hour/ns) -80: Performance: 222.726 0.108 +80: Performance: 89.246 0.269 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84542,7 +84602,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84573,20 +84633,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.2%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.1%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.8 +80: Time: 0.017 0.009 197.9 80: (ns/day) (hour/ns) -80: Performance: 221.891 0.108 +80: Performance: 167.219 0.144 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84615,7 +84674,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84647,18 +84706,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 0.8%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 197.9 +80: Time: 0.020 0.010 198.0 80: (ns/day) (hour/ns) -80: Performance: 328.916 0.073 +80: Performance: 143.130 0.168 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84688,7 +84747,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84720,18 +84779,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 2.6%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 199.1 +80: Time: 0.024 0.012 198.0 80: (ns/day) (hour/ns) -80: Performance: 161.534 0.149 +80: Performance: 121.550 0.197 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84761,7 +84820,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84792,20 +84851,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.7%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.6%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.3%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.7 +80: Time: 0.020 0.010 198.0 80: (ns/day) (hour/ns) -80: Performance: 225.514 0.106 +80: Performance: 143.728 0.167 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84835,7 +84893,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84866,23 +84924,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.4%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.6%. 80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.7 +80: Time: 0.025 0.013 198.4 80: (ns/day) (hour/ns) -80: Performance: 246.567 0.097 +80: Performance: 115.106 0.209 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (66 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (147 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -84902,7 +84959,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84934,18 +84991,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 0.6%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.7 +80: Time: 0.023 0.012 198.0 80: (ns/day) (hour/ns) -80: Performance: 209.922 0.114 +80: Performance: 124.238 0.193 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84964,7 +85021,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84996,18 +85053,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 198.1 +80: Time: 0.020 0.011 183.4 80: (ns/day) (hour/ns) -80: Performance: 342.998 0.070 +80: Performance: 135.239 0.177 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85028,7 +85085,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85059,19 +85116,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 9.0%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.3 +80: Time: 0.019 0.010 186.5 80: (ns/day) (hour/ns) -80: Performance: 320.347 0.075 +80: Performance: 147.745 0.162 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85093,7 +85151,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85124,20 +85182,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.5%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.5 +80: Time: 0.022 0.011 197.9 80: (ns/day) (hour/ns) -80: Performance: 258.876 0.093 +80: Performance: 133.478 0.180 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -85159,7 +85216,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85191,18 +85248,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.023 0.011 197.8 80: (ns/day) (hour/ns) -80: Performance: 237.503 0.101 +80: Performance: 128.643 0.187 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -85224,7 +85281,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85256,9 +85313,9 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.6%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. +80: Average load imbalance: 5.7%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.7%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: @@ -85266,12 +85323,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.022 0.011 198.0 80: (ns/day) (hour/ns) -80: Performance: 227.441 0.106 +80: Performance: 132.916 0.181 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (59 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (124 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -85291,7 +85348,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85323,18 +85380,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 199.1 +80: Time: 0.024 0.012 198.2 80: (ns/day) (hour/ns) -80: Performance: 155.275 0.155 +80: Performance: 120.214 0.200 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85353,7 +85410,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85385,18 +85442,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.8%. +80: Average load imbalance: 3.0%. 80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: 80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.3 +80: Time: 0.019 0.010 196.9 80: (ns/day) (hour/ns) -80: Performance: 302.442 0.079 +80: Performance: 153.115 0.157 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85417,7 +85474,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85448,20 +85505,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.0%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.2 +80: Time: 0.020 0.010 197.8 80: (ns/day) (hour/ns) -80: Performance: 331.509 0.072 +80: Performance: 145.013 0.166 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85483,7 +85539,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85514,20 +85570,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.8%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.042 0.021 199.0 80: (ns/day) (hour/ns) -80: Performance: 250.461 0.096 +80: Performance: 69.560 0.345 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85549,7 +85604,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85580,19 +85635,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.5%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.4%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.4%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 199.0 +80: Time: 0.021 0.011 198.2 80: (ns/day) (hour/ns) -80: Performance: 109.105 0.220 +80: Performance: 139.153 0.172 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85614,7 +85670,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85645,22 +85701,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.2%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.6 +80: Time: 0.022 0.011 197.9 80: (ns/day) (hour/ns) -80: Performance: 253.846 0.095 +80: Performance: 129.506 0.185 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (70 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (131 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -85675,7 +85732,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85705,13 +85762,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.018 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 208.283 0.115 +80: Performance: 159.399 0.151 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85725,7 +85782,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85755,13 +85812,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.7 +80: Time: 0.017 0.008 197.6 80: (ns/day) (hour/ns) -80: Performance: 239.633 0.100 +80: Performance: 173.004 0.139 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85785,7 +85842,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85815,13 +85872,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.9 +80: Time: 0.013 0.007 193.7 80: (ns/day) (hour/ns) -80: Performance: 247.250 0.097 +80: Performance: 215.496 0.111 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85846,7 +85903,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85880,9 +85937,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.033 0.016 198.7 80: (ns/day) (hour/ns) -80: Performance: 213.251 0.113 +80: Performance: 89.115 0.269 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -85907,7 +85964,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85937,13 +85994,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.9 +80: Time: 0.020 0.010 197.4 80: (ns/day) (hour/ns) -80: Performance: 194.386 0.123 +80: Performance: 144.945 0.166 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -85968,7 +86025,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85998,16 +86055,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.019 0.010 198.2 80: (ns/day) (hour/ns) -80: Performance: 212.259 0.113 +80: Performance: 150.939 0.159 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (69 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (111 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -86030,7 +86087,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86060,13 +86117,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 198.8 +80: Time: 0.020 0.010 198.4 80: (ns/day) (hour/ns) -80: Performance: 196.397 0.122 +80: Performance: 143.033 0.168 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86088,7 +86145,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86118,13 +86175,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.014 0.007 197.7 80: (ns/day) (hour/ns) -80: Performance: 284.114 0.084 +80: Performance: 203.263 0.118 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86148,7 +86205,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86178,13 +86235,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.005 197.7 +80: Time: 0.027 0.014 197.2 80: (ns/day) (hour/ns) -80: Performance: 273.628 0.088 +80: Performance: 106.557 0.225 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86209,7 +86266,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86243,9 +86300,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.021 0.011 197.5 80: (ns/day) (hour/ns) -80: Performance: 253.507 0.095 +80: Performance: 139.411 0.172 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -86270,7 +86327,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86304,9 +86361,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.018 0.009 197.7 80: (ns/day) (hour/ns) -80: Performance: 242.071 0.099 +80: Performance: 163.309 0.147 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -86331,7 +86388,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86365,12 +86422,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.8 +80: Time: 0.021 0.011 197.5 80: (ns/day) (hour/ns) -80: Performance: 219.055 0.110 +80: Performance: 137.946 0.174 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (64 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (112 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -86385,7 +86442,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86415,13 +86472,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 198.8 +80: Time: 0.020 0.010 198.3 80: (ns/day) (hour/ns) -80: Performance: 198.953 0.121 +80: Performance: 142.221 0.169 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86435,7 +86492,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86465,13 +86522,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.013 0.007 196.7 80: (ns/day) (hour/ns) -80: Performance: 292.734 0.082 +80: Performance: 216.800 0.111 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86487,7 +86544,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86521,9 +86578,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.012 0.006 197.4 80: (ns/day) (hour/ns) -80: Performance: 291.322 0.082 +80: Performance: 236.314 0.102 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86540,7 +86597,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86570,13 +86627,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.9 +80: Time: 0.020 0.010 198.1 80: (ns/day) (hour/ns) -80: Performance: 192.482 0.125 +80: Performance: 147.439 0.163 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86593,7 +86650,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86623,13 +86680,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.7 +80: Time: 0.019 0.010 197.5 80: (ns/day) (hour/ns) -80: Performance: 231.588 0.104 +80: Performance: 150.668 0.159 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86646,7 +86703,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86676,16 +86733,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.9 +80: Time: 0.020 0.010 198.3 80: (ns/day) (hour/ns) -80: Performance: 178.944 0.134 +80: Performance: 148.344 0.162 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (68 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (100 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -86700,7 +86757,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86730,13 +86787,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 199.0 +80: Time: 0.021 0.011 198.1 80: (ns/day) (hour/ns) -80: Performance: 165.161 0.145 +80: Performance: 137.386 0.175 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86750,7 +86807,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86780,13 +86837,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.7 +80: Time: 0.015 0.008 197.1 80: (ns/day) (hour/ns) -80: Performance: 228.344 0.105 +80: Performance: 193.459 0.124 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86802,7 +86859,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86836,9 +86893,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 197.7 +80: Time: 0.013 0.006 197.2 80: (ns/day) (hour/ns) -80: Performance: 308.454 0.078 +80: Performance: 229.637 0.105 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86855,7 +86912,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86889,9 +86946,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.016 0.008 198.1 80: (ns/day) (hour/ns) -80: Performance: 248.677 0.097 +80: Performance: 183.373 0.131 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -86908,7 +86965,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86938,13 +86995,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.8 +80: Time: 0.021 0.011 197.8 80: (ns/day) (hour/ns) -80: Performance: 123.206 0.195 +80: Performance: 135.862 0.177 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -86961,7 +87018,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86991,16 +87048,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 199.0 +80: Time: 0.018 0.009 194.2 80: (ns/day) (hour/ns) -80: Performance: 181.712 0.132 +80: Performance: 155.629 0.154 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (76 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (97 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -87020,7 +87077,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87050,13 +87107,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 199.0 +80: Time: 0.019 0.009 197.8 80: (ns/day) (hour/ns) -80: Performance: 175.358 0.137 +80: Performance: 155.838 0.154 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87075,7 +87132,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87109,9 +87166,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.005 198.6 +80: Time: 0.015 0.007 198.2 80: (ns/day) (hour/ns) -80: Performance: 271.709 0.088 +80: Performance: 197.893 0.121 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87140,7 +87197,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87170,13 +87227,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 198.1 +80: Time: 0.013 0.006 196.9 80: (ns/day) (hour/ns) -80: Performance: 352.477 0.068 +80: Performance: 227.568 0.105 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87206,7 +87263,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87236,13 +87293,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 199.1 +80: Time: 0.019 0.010 198.4 80: (ns/day) (hour/ns) -80: Performance: 155.580 0.154 +80: Performance: 150.233 0.160 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -87272,7 +87329,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87306,9 +87363,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.022 0.011 198.3 80: (ns/day) (hour/ns) -80: Performance: 214.816 0.112 +80: Performance: 133.117 0.180 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -87338,7 +87395,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87368,16 +87425,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.021 0.010 198.7 80: (ns/day) (hour/ns) -80: Performance: 210.918 0.114 +80: Performance: 140.481 0.171 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (68 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (97 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -87405,7 +87462,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87435,13 +87492,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.020 0.010 198.0 80: (ns/day) (hour/ns) -80: Performance: 215.488 0.111 +80: Performance: 147.828 0.162 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87468,7 +87525,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87498,13 +87555,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.2 +80: Time: 0.014 0.007 197.3 80: (ns/day) (hour/ns) -80: Performance: 330.859 0.073 +80: Performance: 204.834 0.117 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87533,7 +87590,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87563,13 +87620,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 197.9 +80: Time: 0.012 0.006 197.7 80: (ns/day) (hour/ns) -80: Performance: 387.325 0.062 +80: Performance: 234.658 0.102 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87599,7 +87656,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87629,13 +87686,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.021 0.011 194.7 80: (ns/day) (hour/ns) -80: Performance: 210.683 0.114 +80: Performance: 135.706 0.177 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87665,7 +87722,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87695,13 +87752,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.020 0.010 196.8 80: (ns/day) (hour/ns) -80: Performance: 207.543 0.116 +80: Performance: 142.881 0.168 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87731,7 +87788,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87761,16 +87818,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.024 0.012 197.5 80: (ns/day) (hour/ns) -80: Performance: 210.954 0.114 +80: Performance: 122.113 0.197 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (64 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (108 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -87790,7 +87847,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87824,9 +87881,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.7 +80: Time: 0.035 0.018 198.5 80: (ns/day) (hour/ns) -80: Performance: 210.403 0.114 +80: Performance: 83.109 0.289 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87845,7 +87902,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87875,13 +87932,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.015 0.008 197.0 80: (ns/day) (hour/ns) -80: Performance: 289.774 0.083 +80: Performance: 188.328 0.127 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87902,7 +87959,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87932,13 +87989,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.005 198.5 +80: Time: 0.013 0.007 194.3 80: (ns/day) (hour/ns) -80: Performance: 276.068 0.087 +80: Performance: 217.731 0.110 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87960,7 +88017,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87990,13 +88047,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.9 +80: Time: 0.020 0.010 198.1 80: (ns/day) (hour/ns) -80: Performance: 187.837 0.128 +80: Performance: 148.334 0.162 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -88018,7 +88075,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88048,13 +88105,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.018 0.009 197.5 80: (ns/day) (hour/ns) -80: Performance: 203.263 0.118 +80: Performance: 162.187 0.148 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -88076,7 +88133,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88110,12 +88167,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.019 0.009 197.8 80: (ns/day) (hour/ns) -80: Performance: 240.766 0.100 +80: Performance: 156.810 0.153 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (64 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (111 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -88135,7 +88192,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88165,13 +88222,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.018 0.009 198.0 80: (ns/day) (hour/ns) -80: Performance: 205.141 0.117 +80: Performance: 159.341 0.151 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88190,7 +88247,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88220,13 +88277,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.5 +80: Time: 0.013 0.006 197.7 80: (ns/day) (hour/ns) -80: Performance: 254.659 0.094 +80: Performance: 227.605 0.105 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88247,7 +88304,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88281,9 +88338,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.2 +80: Time: 0.013 0.007 196.9 80: (ns/day) (hour/ns) -80: Performance: 319.177 0.075 +80: Performance: 225.440 0.106 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88305,7 +88362,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88335,13 +88392,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.9 +80: Time: 0.019 0.010 197.9 80: (ns/day) (hour/ns) -80: Performance: 195.419 0.123 +80: Performance: 152.458 0.157 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -88363,7 +88420,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88393,13 +88450,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.4 +80: Time: 0.020 0.010 198.1 80: (ns/day) (hour/ns) -80: Performance: 191.850 0.125 +80: Performance: 145.266 0.165 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -88421,7 +88478,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88451,16 +88508,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.033 0.017 199.0 80: (ns/day) (hour/ns) -80: Performance: 238.658 0.101 +80: Performance: 88.719 0.271 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (71 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (101 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -88475,7 +88532,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88505,13 +88562,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.9 +80: Time: 0.025 0.013 198.6 80: (ns/day) (hour/ns) -80: Performance: 225.853 0.106 +80: Performance: 115.355 0.208 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88525,7 +88582,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88555,13 +88612,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.6 +80: Time: 0.100 0.050 199.7 80: (ns/day) (hour/ns) -80: Performance: 301.465 0.080 +80: Performance: 29.409 0.816 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88585,7 +88642,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88615,13 +88672,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.2 +80: Time: 1.455 0.728 200.0 80: (ns/day) (hour/ns) -80: Performance: 280.486 0.086 +80: Performance: 2.019 11.888 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88646,7 +88703,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88676,13 +88733,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.8 +80: Time: 0.059 0.030 199.3 80: (ns/day) (hour/ns) -80: Performance: 234.502 0.102 +80: Performance: 49.431 0.486 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88707,7 +88764,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88741,9 +88798,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.9 +80: Time: 0.021 0.011 197.7 80: (ns/day) (hour/ns) -80: Performance: 218.779 0.110 +80: Performance: 137.670 0.174 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88768,7 +88825,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88802,12 +88859,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.024 0.012 198.5 80: (ns/day) (hour/ns) -80: Performance: 231.680 0.104 +80: Performance: 123.375 0.195 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (64 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1352 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -88830,7 +88887,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88860,13 +88917,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.019 0.010 198.2 80: (ns/day) (hour/ns) -80: Performance: 227.282 0.106 +80: Performance: 151.457 0.158 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88888,7 +88945,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88922,9 +88979,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 198.2 +80: Time: 0.015 0.008 197.8 80: (ns/day) (hour/ns) -80: Performance: 371.512 0.065 +80: Performance: 189.100 0.127 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88948,7 +89005,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88978,13 +89035,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 198.3 +80: Time: 0.014 0.007 198.0 80: (ns/day) (hour/ns) -80: Performance: 360.817 0.067 +80: Performance: 205.216 0.117 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89009,7 +89066,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89043,9 +89100,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.9 +80: Time: 0.021 0.011 198.2 80: (ns/day) (hour/ns) -80: Performance: 225.489 0.106 +80: Performance: 139.858 0.172 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -89070,7 +89127,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89100,13 +89157,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.047 0.024 199.2 80: (ns/day) (hour/ns) -80: Performance: 232.774 0.103 +80: Performance: 62.305 0.385 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -89131,7 +89188,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89161,16 +89218,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.6 +80: Time: 0.026 0.013 198.5 80: (ns/day) (hour/ns) -80: Performance: 265.772 0.090 +80: Performance: 111.310 0.216 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (58 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (117 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -89185,7 +89242,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89215,13 +89272,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.021 0.010 198.1 80: (ns/day) (hour/ns) -80: Performance: 251.602 0.095 +80: Performance: 140.815 0.170 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89235,7 +89292,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89269,9 +89326,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.4 +80: Time: 0.015 0.007 197.6 80: (ns/day) (hour/ns) -80: Performance: 336.525 0.071 +80: Performance: 199.808 0.120 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89287,7 +89344,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89317,13 +89374,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.4 +80: Time: 0.016 0.008 197.7 80: (ns/day) (hour/ns) -80: Performance: 323.892 0.074 +80: Performance: 178.949 0.134 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89340,7 +89397,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89374,9 +89431,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.7 +80: Time: 0.017 0.009 197.9 80: (ns/day) (hour/ns) -80: Performance: 252.499 0.095 +80: Performance: 170.701 0.141 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -89393,7 +89450,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89427,9 +89484,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.7 +80: Time: 0.019 0.010 197.8 80: (ns/day) (hour/ns) -80: Performance: 250.065 0.096 +80: Performance: 153.967 0.156 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -89446,7 +89503,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89476,16 +89533,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.079 0.039 199.7 +80: Time: 0.016 0.008 197.2 80: (ns/day) (hour/ns) -80: Performance: 37.275 0.644 +80: Performance: 176.493 0.136 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (91 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (102 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -89500,7 +89557,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89530,13 +89587,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.7 +80: Time: 0.025 0.013 198.5 80: (ns/day) (hour/ns) -80: Performance: 241.407 0.099 +80: Performance: 115.267 0.208 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89550,7 +89607,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89584,9 +89641,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.4 +80: Time: 0.016 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 315.879 0.076 +80: Performance: 179.502 0.134 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89602,7 +89659,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89636,9 +89693,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.3 +80: Time: 0.013 0.007 197.0 80: (ns/day) (hour/ns) -80: Performance: 335.106 0.072 +80: Performance: 220.849 0.109 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89655,7 +89712,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89689,9 +89746,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.7 +80: Time: 0.016 0.008 198.4 80: (ns/day) (hour/ns) -80: Performance: 257.034 0.093 +80: Performance: 177.008 0.136 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89708,7 +89765,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89738,13 +89795,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.6 +80: Time: 0.026 0.013 198.5 80: (ns/day) (hour/ns) -80: Performance: 265.240 0.090 +80: Performance: 111.063 0.216 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89761,7 +89818,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89791,16 +89848,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.8 +80: Time: 0.354 0.177 199.9 80: (ns/day) (hour/ns) -80: Performance: 221.524 0.108 +80: Performance: 8.302 2.891 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (59 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (274 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -89820,7 +89877,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -89852,15 +89909,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 197.5 +80: Time: 0.086 0.043 199.3 80: (ns/day) (hour/ns) -80: Performance: 256.734 0.093 +80: Performance: 33.997 0.706 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89879,7 +89936,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -89911,15 +89968,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 0.1%. +80: The balanceable part of the MD step is 62%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.152 0.076 199.8 +80: Time: 0.014 0.007 196.7 80: (ns/day) (hour/ns) -80: Performance: 19.361 1.240 +80: Performance: 205.693 0.117 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89948,7 +90005,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -89980,15 +90037,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. +80: Average load imbalance: 1.6%. 80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 197.0 +80: Time: 0.019 0.010 196.9 80: (ns/day) (hour/ns) -80: Performance: 265.841 0.090 +80: Performance: 153.459 0.156 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90018,7 +90075,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90049,17 +90106,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.0%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.1 +80: Time: 0.023 0.012 197.6 80: (ns/day) (hour/ns) -80: Performance: 137.293 0.175 +80: Performance: 125.422 0.191 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -90089,7 +90145,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90121,15 +90177,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 3.1%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.6 +80: Time: 0.026 0.013 197.4 80: (ns/day) (hour/ns) -80: Performance: 178.444 0.134 +80: Performance: 111.849 0.215 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -90159,7 +90215,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90191,18 +90247,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 4.1%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.4 +80: Time: 0.027 0.014 197.2 80: (ns/day) (hour/ns) -80: Performance: 201.083 0.119 +80: Performance: 106.350 0.226 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (139 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (142 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -90230,7 +90286,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90262,15 +90318,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 62%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.5 +80: Time: 0.025 0.013 196.9 80: (ns/day) (hour/ns) -80: Performance: 166.446 0.144 +80: Performance: 113.976 0.211 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90297,7 +90353,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90328,17 +90384,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.1%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.0%. +80: The balanceable part of the MD step is 61%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.9 +80: Time: 0.032 0.016 197.9 80: (ns/day) (hour/ns) -80: Performance: 188.591 0.127 +80: Performance: 91.069 0.264 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90367,7 +90422,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90399,15 +90454,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 3.5%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 196.9 +80: Time: 0.023 0.012 196.7 80: (ns/day) (hour/ns) -80: Performance: 242.424 0.099 +80: Performance: 127.608 0.188 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90437,7 +90495,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90469,15 +90527,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 3.6%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.7 +80: Time: 0.027 0.014 197.1 80: (ns/day) (hour/ns) -80: Performance: 166.424 0.144 +80: Performance: 105.509 0.227 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -90507,7 +90565,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90538,17 +90596,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.8%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.6%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.4%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.5 +80: Time: 0.024 0.012 196.8 80: (ns/day) (hour/ns) -80: Performance: 185.496 0.129 +80: Performance: 118.273 0.203 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -90578,7 +90635,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90610,18 +90667,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.1 +80: Time: 0.197 0.099 199.6 80: (ns/day) (hour/ns) -80: Performance: 172.197 0.139 +80: Performance: 14.878 1.613 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (75 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (216 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -90641,7 +90698,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90673,15 +90730,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. +80: Average load imbalance: 1.3%. 80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 193.0 +80: Time: 0.031 0.016 197.4 80: (ns/day) (hour/ns) -80: Performance: 125.855 0.191 +80: Performance: 92.837 0.259 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90700,7 +90757,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90732,15 +90789,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 0.2%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.5 +80: Time: 0.023 0.012 197.6 80: (ns/day) (hour/ns) -80: Performance: 169.641 0.141 +80: Performance: 126.705 0.189 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90761,7 +90818,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90793,15 +90850,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.1 +80: Time: 0.023 0.012 196.7 80: (ns/day) (hour/ns) -80: Performance: 143.692 0.167 +80: Performance: 124.852 0.192 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90823,7 +90880,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90854,17 +90911,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.2%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.2%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.2 +80: Time: 0.030 0.015 197.8 80: (ns/day) (hour/ns) -80: Performance: 181.957 0.132 +80: Performance: 98.233 0.244 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -90886,7 +90942,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90918,15 +90974,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 0.8%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.2 +80: Time: 0.025 0.013 197.6 80: (ns/day) (hour/ns) -80: Performance: 131.700 0.182 +80: Performance: 113.930 0.211 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -90948,7 +91004,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90980,18 +91036,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.6%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 197.8 +80: Time: 0.024 0.012 197.5 80: (ns/day) (hour/ns) -80: Performance: 163.517 0.147 +80: Performance: 120.705 0.199 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (88 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (129 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -91006,7 +91062,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91037,9 +91093,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.1 +80: Time: 0.036 0.018 197.7 80: (ns/day) (hour/ns) -80: Performance: 154.258 0.156 +80: Performance: 80.798 0.297 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91053,7 +91109,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91084,9 +91140,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 196.5 +80: Time: 0.137 0.069 199.5 80: (ns/day) (hour/ns) -80: Performance: 260.573 0.092 +80: Performance: 21.344 1.124 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91110,7 +91166,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91141,9 +91197,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 194.7 +80: Time: 0.033 0.016 198.0 80: (ns/day) (hour/ns) -80: Performance: 328.644 0.073 +80: Performance: 89.252 0.269 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91168,7 +91224,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91199,9 +91255,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.8 +80: Time: 0.055 0.028 198.3 80: (ns/day) (hour/ns) -80: Performance: 167.596 0.143 +80: Performance: 53.029 0.453 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -91226,7 +91282,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91257,9 +91313,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.5 +80: Time: 0.116 0.058 199.2 80: (ns/day) (hour/ns) -80: Performance: 182.013 0.132 +80: Performance: 25.141 0.955 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -91284,7 +91340,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91315,12 +91371,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 196.4 +80: Time: 0.029 0.015 196.3 80: (ns/day) (hour/ns) -80: Performance: 187.889 0.128 +80: Performance: 100.394 0.239 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (71 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (260 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -91343,7 +91399,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91374,9 +91430,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.6 +80: Time: 0.037 0.019 197.0 80: (ns/day) (hour/ns) -80: Performance: 192.735 0.125 +80: Performance: 77.165 0.311 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91398,7 +91454,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91429,9 +91485,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.6 +80: Time: 0.026 0.013 196.8 80: (ns/day) (hour/ns) -80: Performance: 187.961 0.128 +80: Performance: 110.235 0.218 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91455,7 +91511,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91486,9 +91542,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.2 +80: Time: 0.043 0.022 197.3 80: (ns/day) (hour/ns) -80: Performance: 216.735 0.111 +80: Performance: 67.594 0.355 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91513,7 +91569,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91544,9 +91600,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.5 +80: Time: 0.034 0.017 197.7 80: (ns/day) (hour/ns) -80: Performance: 169.641 0.141 +80: Performance: 85.353 0.281 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91571,7 +91627,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91602,9 +91658,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 196.8 +80: Time: 0.032 0.016 197.6 80: (ns/day) (hour/ns) -80: Performance: 181.183 0.132 +80: Performance: 91.577 0.262 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91629,7 +91685,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91660,12 +91716,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.1 +80: Time: 0.056 0.028 198.3 80: (ns/day) (hour/ns) -80: Performance: 193.529 0.124 +80: Performance: 51.580 0.465 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (76 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (172 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -91680,7 +91736,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91711,9 +91767,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.4 +80: Time: 0.220 0.110 199.5 80: (ns/day) (hour/ns) -80: Performance: 138.011 0.174 +80: Performance: 13.303 1.804 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91727,7 +91783,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91758,9 +91814,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.019 198.9 +80: Time: 0.097 0.049 198.9 80: (ns/day) (hour/ns) -80: Performance: 75.912 0.316 +80: Performance: 30.241 0.794 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91776,7 +91832,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91807,9 +91863,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.0 +80: Time: 0.074 0.037 198.6 80: (ns/day) (hour/ns) -80: Performance: 231.736 0.104 +80: Performance: 39.210 0.612 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91826,7 +91882,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91856,10 +91912,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 9 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.3 +80: Time: 0.114 0.057 198.8 80: (ns/day) (hour/ns) -80: Performance: 208.107 0.115 +80: Performance: 25.550 0.939 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -91876,7 +91935,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91907,9 +91966,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.6 +80: Time: 0.089 0.045 198.6 80: (ns/day) (hour/ns) -80: Performance: 179.787 0.133 +80: Performance: 32.639 0.735 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -91926,7 +91985,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91957,12 +92016,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 197.4 +80: Time: 0.039 0.020 198.0 80: (ns/day) (hour/ns) -80: Performance: 198.658 0.121 +80: Performance: 74.099 0.324 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (87 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (1100 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -91977,7 +92036,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92008,9 +92067,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.8 +80: Time: 0.550 0.275 199.7 80: (ns/day) (hour/ns) -80: Performance: 177.744 0.135 +80: Performance: 5.333 4.501 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92024,7 +92083,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92055,9 +92114,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 191.5 +80: Time: 0.031 0.016 197.5 80: (ns/day) (hour/ns) -80: Performance: 130.355 0.184 +80: Performance: 92.974 0.258 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92081,7 +92140,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92112,9 +92171,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.2 +80: Time: 0.029 0.015 191.4 80: (ns/day) (hour/ns) -80: Performance: 212.665 0.113 +80: Performance: 95.378 0.252 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92139,7 +92198,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92170,9 +92229,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.0 +80: Time: 0.029 0.015 197.4 80: (ns/day) (hour/ns) -80: Performance: 142.887 0.168 +80: Performance: 99.368 0.242 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -92197,7 +92256,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92228,9 +92287,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.6 +80: Time: 0.024 0.012 196.8 80: (ns/day) (hour/ns) -80: Performance: 180.832 0.133 +80: Performance: 122.434 0.196 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -92255,7 +92314,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92286,12 +92345,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.3 +80: Time: 0.032 0.016 197.3 80: (ns/day) (hour/ns) -80: Performance: 169.261 0.142 +80: Performance: 91.896 0.261 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (83 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (417 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -92312,7 +92371,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92343,9 +92402,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.4 +80: Time: 0.061 0.031 195.7 80: (ns/day) (hour/ns) -80: Performance: 169.124 0.142 +80: Performance: 47.089 0.510 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92365,7 +92424,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92396,9 +92455,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 196.9 +80: Time: 0.027 0.014 196.4 80: (ns/day) (hour/ns) -80: Performance: 195.633 0.123 +80: Performance: 107.665 0.223 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92428,7 +92487,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92459,9 +92518,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.2 +80: Time: 0.027 0.014 196.9 80: (ns/day) (hour/ns) -80: Performance: 207.718 0.116 +80: Performance: 107.018 0.224 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92492,7 +92551,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92523,9 +92582,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 197.6 +80: Time: 0.031 0.016 197.3 80: (ns/day) (hour/ns) -80: Performance: 174.062 0.138 +80: Performance: 92.833 0.259 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92556,7 +92615,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92587,9 +92646,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.1 +80: Time: 0.032 0.016 197.3 80: (ns/day) (hour/ns) -80: Performance: 134.113 0.179 +80: Performance: 90.688 0.265 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92620,7 +92679,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92651,12 +92710,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.4 +80: Time: 0.036 0.018 197.7 80: (ns/day) (hour/ns) -80: Performance: 180.965 0.133 +80: Performance: 80.336 0.299 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (79 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (179 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -92671,7 +92730,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92702,9 +92761,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.9 +80: Time: 0.035 0.018 197.9 80: (ns/day) (hour/ns) -80: Performance: 171.344 0.140 +80: Performance: 82.624 0.290 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92718,7 +92777,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92749,9 +92808,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 196.3 +80: Time: 0.028 0.014 197.4 80: (ns/day) (hour/ns) -80: Performance: 240.404 0.100 +80: Performance: 102.671 0.234 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92767,7 +92826,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92798,9 +92857,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.2 +80: Time: 0.047 0.023 198.3 80: (ns/day) (hour/ns) -80: Performance: 208.135 0.115 +80: Performance: 62.512 0.384 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92817,7 +92876,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92848,9 +92907,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.3 +80: Time: 0.044 0.023 194.8 80: (ns/day) (hour/ns) -80: Performance: 125.944 0.191 +80: Performance: 64.478 0.372 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -92867,7 +92926,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92898,9 +92957,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.6 +80: Time: 0.048 0.025 196.6 80: (ns/day) (hour/ns) -80: Performance: 178.812 0.134 +80: Performance: 59.842 0.401 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -92917,7 +92976,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92948,18 +93007,18 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.5 +80: Time: 0.042 0.021 198.2 80: (ns/day) (hour/ns) -80: Performance: 190.725 0.126 +80: Performance: 69.805 0.344 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (76 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1874 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (192 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (6225 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (2039 ms total) +80: [==========] 25 tests from 1 test suite ran. (6395 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 2.05 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 6.43 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -92995,7 +93054,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93024,9 +93083,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.248 0.248 100.0 +81: Time: 0.009 0.009 98.4 81: (ns/day) (hour/ns) -81: Performance: 5.928 4.048 +81: Performance: 164.625 0.146 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93052,7 +93111,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93081,9 +93140,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.024 0.024 99.6 81: (ns/day) (hour/ns) -81: Performance: 296.325 0.081 +81: Performance: 61.298 0.392 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93119,7 +93178,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93148,9 +93207,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 1.238 1.238 100.0 81: (ns/day) (hour/ns) -81: Performance: 222.404 0.108 +81: Performance: 1.186 20.235 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93187,7 +93246,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93216,9 +93275,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.927 0.927 100.0 81: (ns/day) (hour/ns) -81: Performance: 185.231 0.130 +81: Performance: 1.585 15.145 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -93255,7 +93314,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93284,9 +93343,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.3 +81: Time: 1.307 1.307 100.0 81: (ns/day) (hour/ns) -81: Performance: 203.193 0.118 +81: Performance: 1.124 21.353 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -93323,7 +93382,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93352,12 +93411,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.381 0.381 100.0 81: (ns/day) (hour/ns) -81: Performance: 183.144 0.131 +81: Performance: 3.855 6.225 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1355 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6314 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -93384,7 +93443,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93413,9 +93472,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.043 0.043 99.8 81: (ns/day) (hour/ns) -81: Performance: 197.721 0.121 +81: Performance: 34.169 0.702 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93441,7 +93500,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93470,9 +93529,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.023 0.023 99.6 81: (ns/day) (hour/ns) -81: Performance: 302.836 0.079 +81: Performance: 64.187 0.374 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93500,7 +93559,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93529,9 +93588,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.012 0.012 99.2 81: (ns/day) (hour/ns) -81: Performance: 251.627 0.095 +81: Performance: 121.496 0.198 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93560,7 +93619,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93589,9 +93648,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.041 0.042 99.8 81: (ns/day) (hour/ns) -81: Performance: 175.196 0.137 +81: Performance: 35.327 0.679 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93620,7 +93679,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93649,9 +93708,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.519 0.520 100.0 81: (ns/day) (hour/ns) -81: Performance: 168.065 0.143 +81: Performance: 2.827 8.491 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93680,7 +93739,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93709,12 +93768,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.5 +81: Time: 0.648 0.648 100.0 81: (ns/day) (hour/ns) -81: Performance: 173.153 0.139 +81: Performance: 2.266 10.593 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1081 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4941 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -93741,7 +93800,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93770,9 +93829,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.960 0.960 100.0 81: (ns/day) (hour/ns) -81: Performance: 180.854 0.133 +81: Performance: 1.530 15.682 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93798,7 +93857,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93827,9 +93886,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.010 0.010 99.2 81: (ns/day) (hour/ns) -81: Performance: 297.642 0.081 +81: Performance: 150.284 0.160 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93857,7 +93916,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93886,9 +93945,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.009 0.009 98.8 81: (ns/day) (hour/ns) -81: Performance: 206.613 0.116 +81: Performance: 161.319 0.149 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93917,7 +93976,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93946,9 +94005,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 157.435 0.152 +81: Performance: 110.914 0.216 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -93977,7 +94036,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94006,9 +94065,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.301 0.301 100.0 81: (ns/day) (hour/ns) -81: Performance: 173.026 0.139 +81: Performance: 4.880 4.918 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -94037,7 +94096,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94066,12 +94125,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.014 0.014 99.4 81: (ns/day) (hour/ns) -81: Performance: 174.141 0.138 +81: Performance: 104.054 0.231 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1077 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4510 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -94093,7 +94152,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94123,9 +94182,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.016 0.016 99.5 81: (ns/day) (hour/ns) -81: Performance: 199.398 0.120 +81: Performance: 92.779 0.259 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94146,7 +94205,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94176,9 +94235,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.022 0.022 99.6 81: (ns/day) (hour/ns) -81: Performance: 234.234 0.102 +81: Performance: 65.519 0.366 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94209,7 +94268,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94239,9 +94298,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.017 0.017 99.5 81: (ns/day) (hour/ns) -81: Performance: 278.836 0.086 +81: Performance: 85.073 0.282 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94273,7 +94332,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94303,9 +94362,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.060 0.061 98.3 81: (ns/day) (hour/ns) -81: Performance: 170.427 0.141 +81: Performance: 24.155 0.994 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -94337,7 +94396,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94367,9 +94426,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.022 0.022 99.6 81: (ns/day) (hour/ns) -81: Performance: 132.250 0.181 +81: Performance: 66.697 0.360 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -94401,7 +94460,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94431,12 +94490,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.021 0.021 99.7 81: (ns/day) (hour/ns) -81: Performance: 240.207 0.100 +81: Performance: 70.685 0.340 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1074 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2890 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -94458,7 +94517,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94488,9 +94547,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.022 0.022 99.7 81: (ns/day) (hour/ns) -81: Performance: 214.917 0.112 +81: Performance: 66.042 0.363 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94511,7 +94570,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94541,9 +94600,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.008 0.008 98.4 81: (ns/day) (hour/ns) -81: Performance: 308.786 0.078 +81: Performance: 178.947 0.134 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94566,7 +94625,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94596,9 +94655,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.016 0.016 99.5 81: (ns/day) (hour/ns) -81: Performance: 306.071 0.078 +81: Performance: 93.383 0.257 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94622,7 +94681,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94652,9 +94711,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.324 0.324 100.0 81: (ns/day) (hour/ns) -81: Performance: 242.162 0.099 +81: Performance: 4.538 5.289 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94678,7 +94737,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94708,9 +94767,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.626 0.626 100.0 81: (ns/day) (hour/ns) -81: Performance: 230.079 0.104 +81: Performance: 2.345 10.235 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94734,7 +94793,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94764,12 +94823,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.035 0.035 99.7 81: (ns/day) (hour/ns) -81: Performance: 230.725 0.104 +81: Performance: 42.109 0.570 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1069 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5180 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -94791,7 +94850,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94821,9 +94880,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.037 0.037 99.5 81: (ns/day) (hour/ns) -81: Performance: 212.581 0.113 +81: Performance: 39.859 0.602 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94844,7 +94903,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94874,9 +94933,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.031 0.031 99.7 81: (ns/day) (hour/ns) -81: Performance: 271.895 0.088 +81: Performance: 46.768 0.513 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94899,7 +94958,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94929,9 +94988,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 98.9 +81: Time: 0.022 0.022 99.6 81: (ns/day) (hour/ns) -81: Performance: 288.444 0.083 +81: Performance: 67.884 0.354 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94955,7 +95014,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94985,9 +95044,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.863 0.863 100.0 81: (ns/day) (hour/ns) -81: Performance: 236.609 0.101 +81: Performance: 1.701 14.106 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -95011,7 +95070,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95041,9 +95100,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.048 0.048 99.8 81: (ns/day) (hour/ns) -81: Performance: 199.230 0.120 +81: Performance: 30.807 0.779 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -95067,7 +95126,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95097,12 +95156,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.011 0.012 98.7 81: (ns/day) (hour/ns) -81: Performance: 181.253 0.132 +81: Performance: 126.237 0.190 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1073 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5344 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -95124,7 +95183,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95154,9 +95213,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.022 0.023 99.7 81: (ns/day) (hour/ns) -81: Performance: 159.481 0.150 +81: Performance: 65.214 0.368 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95177,7 +95236,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95207,9 +95266,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.025 0.025 99.7 81: (ns/day) (hour/ns) -81: Performance: 278.508 0.086 +81: Performance: 57.719 0.416 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95240,7 +95299,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95270,9 +95329,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.009 0.009 99.1 81: (ns/day) (hour/ns) -81: Performance: 262.846 0.091 +81: Performance: 163.199 0.147 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95304,7 +95363,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95334,9 +95393,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.030 0.030 99.8 81: (ns/day) (hour/ns) -81: Performance: 190.914 0.126 +81: Performance: 48.686 0.493 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -95368,7 +95427,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95398,9 +95457,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.015 0.015 99.5 81: (ns/day) (hour/ns) -81: Performance: 192.802 0.124 +81: Performance: 97.431 0.246 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -95432,7 +95491,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95462,12 +95521,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.4 +81: Time: 0.259 0.260 100.0 81: (ns/day) (hour/ns) -81: Performance: 176.704 0.136 +81: Performance: 5.660 4.241 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1076 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3567 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -95489,7 +95548,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95519,9 +95578,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.016 0.016 99.5 81: (ns/day) (hour/ns) -81: Performance: 188.501 0.127 +81: Performance: 92.636 0.259 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95542,7 +95601,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95572,9 +95631,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.3 +81: Time: 0.438 0.438 100.0 81: (ns/day) (hour/ns) -81: Performance: 252.836 0.095 +81: Performance: 3.351 7.162 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95597,7 +95656,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95627,9 +95686,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.874 0.874 100.0 81: (ns/day) (hour/ns) -81: Performance: 267.852 0.090 +81: Performance: 1.681 14.276 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95653,7 +95712,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95683,9 +95742,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.775 0.775 100.0 81: (ns/day) (hour/ns) -81: Performance: 155.704 0.154 +81: Performance: 1.894 12.669 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95709,7 +95768,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95739,9 +95798,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.009 99.4 +81: Time: 0.012 0.013 99.3 81: (ns/day) (hour/ns) -81: Performance: 172.546 0.139 +81: Performance: 117.157 0.205 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95765,7 +95824,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95795,12 +95854,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.014 0.014 99.5 81: (ns/day) (hour/ns) -81: Performance: 232.458 0.103 +81: Performance: 103.148 0.233 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1080 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4805 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -95822,7 +95881,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95852,9 +95911,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.013 0.014 99.4 81: (ns/day) (hour/ns) -81: Performance: 199.650 0.120 +81: Performance: 108.200 0.222 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95875,7 +95934,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95905,9 +95964,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.004 99.3 +81: Time: 0.012 0.012 99.4 81: (ns/day) (hour/ns) -81: Performance: 327.152 0.073 +81: Performance: 118.928 0.202 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95930,7 +95989,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95960,9 +96019,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.6 +81: Time: 0.009 0.009 99.2 81: (ns/day) (hour/ns) -81: Performance: 120.068 0.200 +81: Performance: 166.899 0.144 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95986,7 +96045,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96016,9 +96075,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.050 0.050 99.8 81: (ns/day) (hour/ns) -81: Performance: 214.185 0.112 +81: Performance: 29.212 0.822 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -96042,7 +96101,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96072,9 +96131,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.010 0.011 99.2 81: (ns/day) (hour/ns) -81: Performance: 131.868 0.182 +81: Performance: 138.918 0.173 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -96098,7 +96157,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96128,12 +96187,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.013 0.013 99.5 81: (ns/day) (hour/ns) -81: Performance: 200.920 0.119 +81: Performance: 110.996 0.216 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1124 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2464 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -96160,7 +96219,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96189,9 +96248,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 149.999 0.160 +81: Performance: 114.879 0.209 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96217,7 +96276,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96246,9 +96305,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 224.405 0.107 +81: Performance: 80.820 0.297 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96284,7 +96343,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96313,9 +96372,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 0.010 0.010 99.3 81: (ns/day) (hour/ns) -81: Performance: 208.516 0.115 +81: Performance: 145.834 0.165 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96352,7 +96411,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96381,9 +96440,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 145.975 0.164 +81: Performance: 73.774 0.325 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -96420,7 +96479,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96449,9 +96508,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.013 0.013 99.6 81: (ns/day) (hour/ns) -81: Performance: 155.312 0.155 +81: Performance: 110.379 0.217 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -96488,7 +96547,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96517,12 +96576,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.021 0.021 99.7 81: (ns/day) (hour/ns) -81: Performance: 125.555 0.191 +81: Performance: 68.510 0.350 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1081 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2503 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -96549,7 +96608,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96578,9 +96637,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.017 0.017 99.6 81: (ns/day) (hour/ns) -81: Performance: 180.795 0.133 +81: Performance: 87.794 0.273 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96606,7 +96665,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96635,9 +96694,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 0.009 0.009 99.3 81: (ns/day) (hour/ns) -81: Performance: 210.496 0.114 +81: Performance: 158.240 0.152 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96665,7 +96724,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96694,9 +96753,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 1.164 1.165 100.0 81: (ns/day) (hour/ns) -81: Performance: 222.653 0.108 +81: Performance: 1.261 19.028 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96725,7 +96784,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96754,9 +96813,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 0.884 0.885 100.0 81: (ns/day) (hour/ns) -81: Performance: 197.918 0.121 +81: Performance: 1.661 14.453 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -96785,7 +96844,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96814,9 +96873,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 1.276 1.276 100.0 81: (ns/day) (hour/ns) -81: Performance: 201.011 0.119 +81: Performance: 1.151 20.850 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -96845,7 +96904,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96874,12 +96933,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.638 0.638 100.0 81: (ns/day) (hour/ns) -81: Performance: 173.235 0.139 +81: Performance: 2.301 10.429 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1070 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6952 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -96901,7 +96960,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96931,9 +96990,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.011 99.8 +81: Time: 0.728 0.728 100.0 81: (ns/day) (hour/ns) -81: Performance: 139.775 0.172 +81: Performance: 2.018 11.893 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96954,7 +97013,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96984,9 +97043,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 0.017 0.017 99.5 81: (ns/day) (hour/ns) -81: Performance: 197.778 0.121 +81: Performance: 84.647 0.284 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97017,7 +97076,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97047,9 +97106,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.051 0.051 99.9 81: (ns/day) (hour/ns) -81: Performance: 186.900 0.128 +81: Performance: 28.526 0.841 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97081,7 +97140,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97111,9 +97170,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 144.043 0.167 +81: Performance: 72.441 0.331 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -97145,7 +97204,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97175,9 +97234,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 1.161 1.161 100.0 81: (ns/day) (hour/ns) -81: Performance: 149.456 0.161 +81: Performance: 1.265 18.970 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -97209,7 +97268,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97239,12 +97298,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 1.018 1.018 100.0 81: (ns/day) (hour/ns) -81: Performance: 145.348 0.165 +81: Performance: 1.442 16.641 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1088 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (5629 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -97266,7 +97325,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97296,9 +97355,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 1.304 1.304 100.0 81: (ns/day) (hour/ns) -81: Performance: 116.279 0.206 +81: Performance: 1.126 21.315 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97319,7 +97378,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97349,9 +97408,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.6 +81: Time: 1.432 1.432 100.0 81: (ns/day) (hour/ns) -81: Performance: 229.078 0.105 +81: Performance: 1.026 23.392 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97374,7 +97433,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97404,9 +97463,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 1.308 1.308 100.0 81: (ns/day) (hour/ns) -81: Performance: 224.185 0.107 +81: Performance: 1.123 21.373 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97430,7 +97489,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97460,9 +97519,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 2.167 2.168 100.0 81: (ns/day) (hour/ns) -81: Performance: 185.281 0.130 +81: Performance: 0.678 35.417 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -97486,7 +97545,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97516,9 +97575,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.261 0.261 100.0 81: (ns/day) (hour/ns) -81: Performance: 173.812 0.138 +81: Performance: 5.617 4.272 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -97542,7 +97601,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97572,18 +97631,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.011 99.7 +81: Time: 0.018 0.018 99.5 81: (ns/day) (hour/ns) -81: Performance: 139.459 0.172 +81: Performance: 81.832 0.293 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1089 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (14343 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (9553 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (64659 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (14455 ms total) +81: [==========] 13 tests from 1 test suite ran. (64766 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 14.47 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 64.80 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -97619,7 +97678,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97653,18 +97712,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 198.9 +82: Time: 0.026 0.013 198.2 82: (ns/day) (hour/ns) -82: Performance: 173.947 0.138 +82: Performance: 112.277 0.214 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97690,7 +97749,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97724,18 +97783,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. +82: Average load imbalance: 1.1%. 82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.5 +82: Time: 0.029 0.014 198.3 82: (ns/day) (hour/ns) -82: Performance: 233.431 0.103 +82: Performance: 101.757 0.236 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97771,7 +97830,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97805,18 +97864,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.159 0.079 199.9 +82: Time: 0.026 0.013 198.5 82: (ns/day) (hour/ns) -82: Performance: 18.507 1.297 +82: Performance: 110.136 0.218 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97853,7 +97912,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97887,18 +97946,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 198.9 +82: Time: 0.031 0.016 198.0 82: (ns/day) (hour/ns) -82: Performance: 173.553 0.138 +82: Performance: 92.329 0.260 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -97935,7 +97994,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97969,18 +98028,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.3%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 28%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 198.8 +82: Time: 0.032 0.016 198.5 82: (ns/day) (hour/ns) -82: Performance: 174.119 0.138 +82: Performance: 91.574 0.262 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -98017,7 +98076,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98051,21 +98110,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 2.9%. +82: The balanceable part of the MD step is 33%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.4 +82: Time: 0.029 0.015 197.9 82: (ns/day) (hour/ns) -82: Performance: 97.183 0.247 +82: Performance: 99.705 0.241 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1449 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2861 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -98092,7 +98151,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98126,18 +98185,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.6 +82: Time: 0.029 0.015 198.5 82: (ns/day) (hour/ns) -82: Performance: 180.261 0.133 +82: Performance: 99.560 0.241 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98163,7 +98222,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98197,18 +98256,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.1 +82: Time: 0.024 0.012 198.3 82: (ns/day) (hour/ns) -82: Performance: 262.740 0.091 +82: Performance: 119.065 0.202 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98236,7 +98295,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98269,19 +98328,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.6%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 4.6%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.1%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.0 +82: Time: 0.024 0.012 197.9 82: (ns/day) (hour/ns) -82: Performance: 258.192 0.093 +82: Performance: 119.950 0.200 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98310,7 +98369,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98344,18 +98403,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.2 +82: Time: 0.048 0.024 199.1 82: (ns/day) (hour/ns) -82: Performance: 220.573 0.109 +82: Performance: 60.945 0.394 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -98384,7 +98443,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98418,18 +98477,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.5 +82: Time: 1.994 0.997 200.0 82: (ns/day) (hour/ns) -82: Performance: 211.817 0.113 +82: Performance: 1.473 16.294 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -98458,7 +98517,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98492,21 +98551,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.2%. +82: Average load imbalance: 3.1%. 82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.8%. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.7 +82: Time: 2.600 1.300 200.0 82: (ns/day) (hour/ns) -82: Performance: 183.299 0.131 +82: Performance: 1.130 21.246 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1202 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4993 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -98533,7 +98592,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98567,18 +98626,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.007 198.7 +82: Time: 0.659 0.329 199.9 82: (ns/day) (hour/ns) -82: Performance: 196.394 0.122 +82: Performance: 4.460 5.381 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98604,7 +98663,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98639,17 +98698,17 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.017 0.009 197.5 82: (ns/day) (hour/ns) -82: Performance: 246.616 0.097 +82: Performance: 166.516 0.144 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98677,7 +98736,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98710,19 +98769,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 4.6%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.0%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.3 +82: Time: 0.918 0.459 200.0 82: (ns/day) (hour/ns) -82: Performance: 263.487 0.091 +82: Performance: 3.199 7.503 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98751,7 +98810,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98785,18 +98844,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.7 +82: Time: 1.762 0.881 200.0 82: (ns/day) (hour/ns) -82: Performance: 186.900 0.128 +82: Performance: 1.667 14.398 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -98825,7 +98884,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98859,18 +98918,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 2.7%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.7 +82: Time: 2.044 1.022 200.0 82: (ns/day) (hour/ns) -82: Performance: 182.504 0.132 +82: Performance: 1.437 16.702 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -98899,7 +98958,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98933,21 +98992,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 3.5%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.6 +82: Time: 1.801 0.901 200.0 82: (ns/day) (hour/ns) -82: Performance: 204.481 0.117 +82: Performance: 1.631 14.717 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1183 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (6705 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -98969,7 +99028,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99002,9 +99061,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 198.7 +82: Time: 2.586 1.293 200.0 82: (ns/day) (hour/ns) -82: Performance: 172.081 0.139 +82: Performance: 1.136 21.127 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99025,7 +99084,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99058,9 +99117,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 1.600 0.800 200.0 82: (ns/day) (hour/ns) -82: Performance: 236.437 0.102 +82: Performance: 1.836 13.073 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99091,7 +99150,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99124,9 +99183,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.3 +82: Time: 0.990 0.495 199.9 82: (ns/day) (hour/ns) -82: Performance: 211.370 0.114 +82: Performance: 2.966 8.093 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99158,7 +99217,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99191,9 +99250,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.010 198.8 +82: Time: 1.114 0.557 200.0 82: (ns/day) (hour/ns) -82: Performance: 152.996 0.157 +82: Performance: 2.636 9.104 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -99225,7 +99284,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99258,9 +99317,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 198.7 +82: Time: 0.025 0.013 197.7 82: (ns/day) (hour/ns) -82: Performance: 169.317 0.142 +82: Performance: 114.371 0.210 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -99292,7 +99351,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99325,12 +99384,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 197.9 +82: Time: 0.031 0.016 198.6 82: (ns/day) (hour/ns) -82: Performance: 173.284 0.139 +82: Performance: 93.869 0.256 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1191 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (6304 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -99352,7 +99411,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99385,9 +99444,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.043 0.021 199.2 +82: Time: 0.027 0.014 198.2 82: (ns/day) (hour/ns) -82: Performance: 68.382 0.351 +82: Performance: 107.843 0.223 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99408,7 +99467,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99441,9 +99500,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.2 +82: Time: 0.020 0.010 197.0 82: (ns/day) (hour/ns) -82: Performance: 207.974 0.115 +82: Performance: 144.632 0.166 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99466,7 +99525,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99499,9 +99558,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.7 +82: Time: 0.020 0.010 197.6 82: (ns/day) (hour/ns) -82: Performance: 234.520 0.102 +82: Performance: 147.844 0.162 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99525,7 +99584,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99558,9 +99617,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.616 0.808 200.0 +82: Time: 0.051 0.026 199.0 82: (ns/day) (hour/ns) -82: Performance: 1.818 13.203 +82: Performance: 56.837 0.422 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -99584,7 +99643,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99617,9 +99676,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.2 +82: Time: 0.026 0.013 196.7 82: (ns/day) (hour/ns) -82: Performance: 108.205 0.222 +82: Performance: 110.931 0.216 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -99643,7 +99702,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99676,12 +99735,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.5 +82: Time: 0.030 0.015 197.3 82: (ns/day) (hour/ns) -82: Performance: 183.893 0.131 +82: Performance: 97.735 0.246 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2072 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2802 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -99703,7 +99762,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99736,9 +99795,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.0 +82: Time: 1.220 0.610 199.9 82: (ns/day) (hour/ns) -82: Performance: 187.042 0.128 +82: Performance: 2.408 9.967 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99759,7 +99818,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99792,9 +99851,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.1 +82: Time: 0.921 0.461 199.6 82: (ns/day) (hour/ns) -82: Performance: 257.836 0.093 +82: Performance: 3.185 7.536 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99817,7 +99876,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99850,9 +99909,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.9 +82: Time: 1.491 0.746 200.0 82: (ns/day) (hour/ns) -82: Performance: 255.319 0.094 +82: Performance: 1.970 12.183 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99876,7 +99935,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99909,9 +99968,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.5 +82: Time: 5.009 2.581 194.0 82: (ns/day) (hour/ns) -82: Performance: 201.897 0.119 +82: Performance: 0.569 42.181 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -99935,7 +99994,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99968,9 +100027,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 198.4 +82: Time: 2.418 1.209 200.0 82: (ns/day) (hour/ns) -82: Performance: 157.194 0.153 +82: Performance: 1.215 19.758 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -99994,7 +100053,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100027,12 +100086,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.7 +82: Time: 3.305 1.652 200.0 82: (ns/day) (hour/ns) -82: Performance: 161.799 0.148 +82: Performance: 0.889 27.001 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1193 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (12201 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -100054,7 +100113,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100087,9 +100146,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 198.4 +82: Time: 1.655 0.828 200.0 82: (ns/day) (hour/ns) -82: Performance: 136.535 0.176 +82: Performance: 1.775 13.522 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100110,7 +100169,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100143,9 +100202,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.4 +82: Time: 1.196 0.598 200.0 82: (ns/day) (hour/ns) -82: Performance: 216.629 0.111 +82: Performance: 2.456 9.773 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100176,7 +100235,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100209,9 +100268,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 197.8 +82: Time: 1.096 0.548 200.0 82: (ns/day) (hour/ns) -82: Performance: 218.608 0.110 +82: Performance: 2.679 8.959 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100243,7 +100302,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100276,9 +100335,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 198.5 +82: Time: 3.038 1.519 200.0 82: (ns/day) (hour/ns) -82: Performance: 175.571 0.137 +82: Performance: 0.967 24.821 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -100310,7 +100369,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100343,9 +100402,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 198.8 +82: Time: 2.245 1.123 200.0 82: (ns/day) (hour/ns) -82: Performance: 168.737 0.142 +82: Performance: 1.308 18.343 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -100377,7 +100436,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100410,12 +100469,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.6 +82: Time: 2.282 1.141 200.0 82: (ns/day) (hour/ns) -82: Performance: 190.007 0.126 +82: Performance: 1.287 18.648 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1222 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (9794 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -100437,7 +100496,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100470,9 +100529,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.4 +82: Time: 2.268 1.134 200.0 82: (ns/day) (hour/ns) -82: Performance: 181.301 0.132 +82: Performance: 1.295 18.534 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100493,7 +100552,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100526,9 +100585,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.4 +82: Time: 2.082 1.041 200.0 82: (ns/day) (hour/ns) -82: Performance: 207.093 0.116 +82: Performance: 1.411 17.010 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100551,7 +100610,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100584,9 +100643,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 197.8 +82: Time: 2.057 1.029 200.0 82: (ns/day) (hour/ns) -82: Performance: 192.410 0.125 +82: Performance: 1.428 16.806 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100610,7 +100669,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100643,9 +100702,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 198.3 +82: Time: 1.543 0.772 200.0 82: (ns/day) (hour/ns) -82: Performance: 155.820 0.154 +82: Performance: 1.903 12.612 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100669,7 +100728,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100702,9 +100761,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.0 +82: Time: 1.921 0.961 200.0 82: (ns/day) (hour/ns) -82: Performance: 179.559 0.134 +82: Performance: 1.529 15.698 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100728,7 +100787,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100761,12 +100820,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.104 0.052 199.6 +82: Time: 0.077 0.038 199.4 82: (ns/day) (hour/ns) -82: Performance: 28.274 0.849 +82: Performance: 38.241 0.628 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1300 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (8455 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -100788,7 +100847,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100821,9 +100880,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.5 +82: Time: 0.022 0.011 198.4 82: (ns/day) (hour/ns) -82: Performance: 158.142 0.152 +82: Performance: 130.912 0.183 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100844,7 +100903,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100877,9 +100936,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.010 198.4 +82: Time: 0.022 0.011 198.0 82: (ns/day) (hour/ns) -82: Performance: 141.055 0.170 +82: Performance: 130.933 0.183 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100902,7 +100961,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100935,9 +100994,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.0 +82: Time: 0.017 0.009 196.8 82: (ns/day) (hour/ns) -82: Performance: 210.741 0.114 +82: Performance: 171.499 0.140 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100961,7 +101020,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100994,9 +101053,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 198.3 +82: Time: 0.033 0.017 198.7 82: (ns/day) (hour/ns) -82: Performance: 157.052 0.153 +82: Performance: 87.269 0.275 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -101020,7 +101079,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101053,9 +101112,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 198.7 +82: Time: 0.026 0.013 198.4 82: (ns/day) (hour/ns) -82: Performance: 118.459 0.203 +82: Performance: 112.738 0.213 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -101079,7 +101138,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101112,12 +101171,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 199.0 +82: Time: 0.025 0.012 198.4 82: (ns/day) (hour/ns) -82: Performance: 137.853 0.174 +82: Performance: 118.146 0.203 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1240 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2546 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -101144,7 +101203,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101178,15 +101237,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. +82: Average load imbalance: 3.1%. 82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 198.5 +82: Time: 0.031 0.015 198.0 82: (ns/day) (hour/ns) -82: Performance: 121.615 0.197 +82: Performance: 95.155 0.252 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101212,7 +101271,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101245,16 +101304,16 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 3.7%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 28%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.9 +82: Time: 0.026 0.013 198.2 82: (ns/day) (hour/ns) -82: Performance: 169.926 0.141 +82: Performance: 109.952 0.218 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101290,7 +101349,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101324,15 +101383,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 5.3%. +82: The balanceable part of the MD step is 29%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.5%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 197.3 +82: Time: 0.031 0.015 197.8 82: (ns/day) (hour/ns) -82: Performance: 164.140 0.146 +82: Performance: 94.917 0.253 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101369,7 +101428,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101403,15 +101462,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 197.5 +82: Time: 0.038 0.019 198.2 82: (ns/day) (hour/ns) -82: Performance: 138.559 0.173 +82: Performance: 76.382 0.314 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -101448,7 +101507,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101482,15 +101541,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.100 0.050 199.3 +82: Time: 0.037 0.019 198.3 82: (ns/day) (hour/ns) -82: Performance: 29.392 0.817 +82: Performance: 77.800 0.308 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -101527,7 +101586,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101561,18 +101620,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.3%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 198.0 +82: Time: 0.038 0.019 197.8 82: (ns/day) (hour/ns) -82: Performance: 76.026 0.316 +82: Performance: 76.904 0.312 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1361 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2596 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -101599,7 +101658,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101633,15 +101692,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 60%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 0.1%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 198.1 +82: Time: 0.032 0.016 197.6 82: (ns/day) (hour/ns) -82: Performance: 83.606 0.287 +82: Performance: 90.380 0.266 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101667,7 +101726,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101701,15 +101760,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 61%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 31%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 196.7 +82: Time: 0.033 0.017 197.6 82: (ns/day) (hour/ns) -82: Performance: 156.599 0.153 +82: Performance: 88.081 0.272 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101737,7 +101796,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101771,15 +101830,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 3.6%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 197.1 +82: Time: 0.032 0.016 197.4 82: (ns/day) (hour/ns) -82: Performance: 146.428 0.164 +82: Performance: 89.382 0.269 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101808,7 +101867,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101842,15 +101901,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 197.7 +82: Time: 0.038 0.019 197.7 82: (ns/day) (hour/ns) -82: Performance: 99.954 0.240 +82: Performance: 77.275 0.311 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -101879,7 +101938,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101913,15 +101972,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.662 0.331 199.9 +82: Time: 0.039 0.020 198.0 82: (ns/day) (hour/ns) -82: Performance: 4.437 5.409 +82: Performance: 73.952 0.325 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -101950,7 +102009,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101984,18 +102043,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.045 1.023 200.0 +82: Time: 0.037 0.018 198.2 82: (ns/day) (hour/ns) -82: Performance: 1.436 16.709 +82: Performance: 79.693 0.301 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3333 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2629 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -102017,7 +102076,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102050,9 +102109,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 5.292 2.646 200.0 +82: Time: 0.045 0.023 198.5 82: (ns/day) (hour/ns) -82: Performance: 0.555 43.239 +82: Performance: 64.638 0.371 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102073,7 +102132,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102106,9 +102165,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.318 1.159 200.0 +82: Time: 0.356 0.178 199.7 82: (ns/day) (hour/ns) -82: Performance: 1.267 18.942 +82: Performance: 8.243 2.911 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102139,7 +102198,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102172,9 +102231,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 3.719 1.860 200.0 +82: Time: 0.030 0.015 196.7 82: (ns/day) (hour/ns) -82: Performance: 0.790 30.389 +82: Performance: 94.835 0.253 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102206,7 +102265,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102239,9 +102298,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 198.5 +82: Time: 3.303 1.652 199.9 82: (ns/day) (hour/ns) -82: Performance: 120.092 0.200 +82: Performance: 0.889 26.996 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -102273,7 +102332,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102306,9 +102365,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.018 0.509 200.0 +82: Time: 1.994 0.997 200.0 82: (ns/day) (hour/ns) -82: Performance: 2.884 8.321 +82: Performance: 1.473 16.292 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -102340,7 +102399,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102373,12 +102432,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.1 +82: Time: 1.506 0.753 199.9 82: (ns/day) (hour/ns) -82: Performance: 166.352 0.144 +82: Performance: 1.950 12.306 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (7847 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6342 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -102400,7 +102459,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102433,9 +102492,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 197.5 +82: Time: 1.490 0.745 199.9 82: (ns/day) (hour/ns) -82: Performance: 159.415 0.151 +82: Performance: 1.971 12.179 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102456,7 +102515,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102489,9 +102548,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.007 196.6 +82: Time: 0.028 0.014 197.4 82: (ns/day) (hour/ns) -82: Performance: 197.956 0.121 +82: Performance: 104.295 0.230 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102514,7 +102573,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102547,9 +102606,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 198.3 +82: Time: 0.029 0.015 197.2 82: (ns/day) (hour/ns) -82: Performance: 90.855 0.264 +82: Performance: 98.214 0.244 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102573,7 +102632,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102606,9 +102665,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 197.6 +82: Time: 0.047 0.024 198.0 82: (ns/day) (hour/ns) -82: Performance: 136.105 0.176 +82: Performance: 62.291 0.385 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -102632,7 +102691,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102665,9 +102724,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 197.1 +82: Time: 0.024 0.012 197.2 82: (ns/day) (hour/ns) -82: Performance: 148.293 0.162 +82: Performance: 119.829 0.200 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -102691,7 +102750,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102724,18 +102783,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.694 0.347 199.9 +82: Time: 0.044 0.022 198.1 82: (ns/day) (hour/ns) -82: Performance: 4.231 5.673 +82: Performance: 66.340 0.362 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1626 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (26226 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3096 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (71328 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (26298 ms total) +82: [==========] 13 tests from 1 test suite ran. (71397 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 26.31 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 71.42 sec test 83 Start 83: MdrunFEPTests @@ -102776,7 +102835,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -102790,7 +102849,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -537153669 +83: Setting the LD random seed to -6226321 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102829,12 +102888,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.067 0.034 199.7 +83: Time: 0.124 0.062 199.5 83: (ns/day) (hour/ns) -83: Performance: 53.770 0.446 +83: Performance: 29.264 0.820 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (249 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (380 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -102866,7 +102925,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -102880,7 +102939,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -574636203 +83: Setting the LD random seed to 2004595327 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102919,11 +102978,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.061 0.031 199.6 +83: Time: 0.107 0.053 199.5 83: (ns/day) (hour/ns) -83: Performance: 59.235 0.405 +83: Performance: 33.979 0.706 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (113 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (218 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -102963,7 +103022,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -102977,7 +103036,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1090552961 +83: Setting the LD random seed to 2097108850 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103016,11 +103075,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.049 0.024 199.6 +83: Time: 0.086 0.043 199.5 83: (ns/day) (hour/ns) -83: Performance: 74.232 0.323 +83: Performance: 41.957 0.572 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (209 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -103059,7 +103118,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -134283460 +83: Setting the LD random seed to -18911235 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -103104,7 +103163,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 83: @@ -103143,11 +103202,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.063 0.031 199.5 +83: Time: 0.472 0.236 199.9 83: (ns/day) (hour/ns) -83: Performance: 57.664 0.416 +83: Performance: 7.689 3.121 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (207 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (455 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -103187,7 +103246,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 83: @@ -103201,7 +103260,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -51352157 +83: Setting the LD random seed to 1929247214 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -103249,11 +103308,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.241 0.121 199.9 +83: Time: 0.128 0.064 199.7 83: (ns/day) (hour/ns) -83: Performance: 15.057 1.594 +83: Performance: 28.252 0.850 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (137 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (97 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -103290,7 +103349,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103304,7 +103363,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to -12800129 +83: Setting the LD random seed to -33721027 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103343,11 +103402,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.228 0.114 199.9 +83: Time: 0.462 0.231 199.9 83: (ns/day) (hour/ns) -83: Performance: 76.678 0.313 +83: Performance: 37.793 0.635 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (199 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (411 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -103414,7 +103473,7 @@ 83: There were 2 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103428,7 +103487,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -572803201 +83: Setting the LD random seed to -1277182593 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103465,11 +103524,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.088 0.044 199.7 +83: Time: 0.151 0.076 199.6 83: (ns/day) (hour/ns) -83: Performance: 41.129 0.584 +83: Performance: 23.948 1.002 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (126 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (240 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -103542,7 +103601,7 @@ 83: There were 3 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103556,7 +103615,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -134496314 +83: Setting the LD random seed to -1636609 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103593,11 +103652,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.084 0.042 199.6 +83: Time: 0.146 0.073 199.7 83: (ns/day) (hour/ns) -83: Performance: 42.972 0.559 +83: Performance: 24.817 0.967 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (125 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (235 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -103624,7 +103683,7 @@ 83: There were 2 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103638,7 +103697,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -536874245 +83: Setting the LD random seed to -33883279 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103675,11 +103734,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.033 0.017 199.3 +83: Time: 0.058 0.029 199.1 83: (ns/day) (hour/ns) -83: Performance: 108.404 0.221 +83: Performance: 62.364 0.385 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (97 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (187 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -103700,7 +103759,7 @@ 83: There was 1 NOTE 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103718,11 +103777,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.018 0.009 198.7 +83: Time: 0.034 0.017 198.8 83: (ns/day) (hour/ns) -83: Performance: 196.011 0.122 +83: Performance: 107.641 0.223 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 2146172919 +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1038090235 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103755,7 +103814,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.88 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (174 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -103790,7 +103849,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103804,7 +103863,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1881146401 +83: Setting the LD random seed to -805437457 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103841,11 +103900,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.074 0.037 199.7 +83: Time: 1.798 0.899 200.0 83: (ns/day) (hour/ns) -83: Performance: 49.219 0.488 +83: Performance: 2.019 11.890 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (119 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (1201 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -103880,7 +103939,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103894,7 +103953,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -302094345 +83: Setting the LD random seed to 1735913342 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103931,17 +103990,17 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.038 0.019 199.6 +83: Time: 0.071 0.035 199.5 83: (ns/day) (hour/ns) -83: Performance: 94.516 0.254 +83: Performance: 51.279 0.468 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (100 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1673 ms total) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (197 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (4010 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (1747 ms total) +83: [==========] 12 tests from 1 test suite ran. (4091 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 1.76 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 4.11 sec test 84 Start 84: MdrunPullTests @@ -103967,7 +104026,7 @@ 84: 2 3 5 0.575 nm 0.600 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -103999,11 +104058,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.022 199.6 +84: Time: 0.052 0.026 199.4 84: (ns/day) (hour/ns) -84: Performance: 81.959 0.293 +84: Performance: 69.212 0.347 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (227 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (410 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104020,7 +104079,7 @@ 84: 2 3 5 0.301 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104052,11 +104111,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.222 0.111 199.9 +84: Time: 1.575 0.788 200.0 84: (ns/day) (hour/ns) -84: Performance: 16.357 1.467 +84: Performance: 2.303 10.419 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (310 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1181 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104076,7 +104135,7 @@ 84: 3 3 8 0.331 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104108,11 +104167,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.198 0.099 199.9 +84: Time: 0.111 0.055 199.6 84: (ns/day) (hour/ns) -84: Performance: 18.307 1.311 +84: Performance: 32.730 0.733 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (286 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (498 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104131,7 +104190,7 @@ 84: 2 3 5 0.050 nm 0.000 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104163,17 +104222,17 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.352 0.176 199.9 +84: Time: 1.846 0.923 200.0 84: (ns/day) (hour/ns) -84: Performance: 10.300 2.330 +84: Performance: 1.966 12.209 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (364 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (1189 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (1347 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (3438 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (1251 ms total) +84: [==========] 4 tests from 1 test suite ran. (3548 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 1.27 sec +84/87 Test #84: MdrunPullTests ............................ Passed 3.58 sec test 85 Start 85: MdrunRotationTests @@ -104204,7 +104263,7 @@ 85: trr version: GMX_trn_file (single precision) 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104217,7 +104276,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -68092421 +85: Setting the LD random seed to -349541653 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104234,13 +104293,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.014 199.5 +85: Time: 0.318 0.159 199.9 85: (ns/day) (hour/ns) -85: Performance: 311.974 0.077 +85: Performance: 28.280 0.849 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (20 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (170 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104261,7 +104320,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104274,7 +104333,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -541074569 +85: Setting the LD random seed to -555941905 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104291,13 +104350,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.2 +85: Time: 1.221 0.611 200.0 85: (ns/day) (hour/ns) -85: Performance: 462.956 0.052 +85: Performance: 7.357 3.262 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (16 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (621 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104318,7 +104377,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104331,7 +104390,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -604509515 +85: Setting the LD random seed to -1091406466 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104348,13 +104407,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 199.3 +85: Time: 0.073 0.037 199.5 85: (ns/day) (hour/ns) -85: Performance: 430.950 0.056 +85: Performance: 122.574 0.196 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (15 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (47 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104375,7 +104434,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104388,7 +104447,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1870116849 +85: Setting the LD random seed to 2145374206 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104405,13 +104464,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 199.3 +85: Time: 0.032 0.016 198.7 85: (ns/day) (hour/ns) -85: Performance: 430.154 0.056 +85: Performance: 278.496 0.086 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (16 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (27 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104432,7 +104491,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104445,7 +104504,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1979545303 +85: Setting the LD random seed to -419434507 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104462,13 +104521,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 199.4 +85: Time: 0.027 0.014 198.6 85: (ns/day) (hour/ns) -85: Performance: 393.160 0.061 +85: Performance: 332.173 0.072 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (16 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (24 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104489,7 +104548,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104502,7 +104561,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -140251206 +85: Setting the LD random seed to 2144788335 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104519,13 +104578,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.3 +85: Time: 0.031 0.016 199.0 85: (ns/day) (hour/ns) -85: Performance: 462.445 0.052 +85: Performance: 285.150 0.084 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (17 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (24 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104546,7 +104605,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104559,7 +104618,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -100794955 +85: Setting the LD random seed to -1226311169 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104576,13 +104635,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.3 +85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 445.573 0.054 +85: Performance: 307.088 0.078 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (15 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (24 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104603,7 +104662,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104616,7 +104675,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -537455315 +85: Setting the LD random seed to -660275281 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104633,13 +104692,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.3 +85: Time: 0.029 0.014 198.3 85: (ns/day) (hour/ns) -85: Performance: 507.245 0.047 +85: Performance: 312.491 0.077 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (14 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (23 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104660,7 +104719,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104673,7 +104732,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -436220433 +85: Setting the LD random seed to -126094465 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104690,13 +104749,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.2 +85: Time: 0.032 0.016 199.0 85: (ns/day) (hour/ns) -85: Performance: 486.527 0.049 +85: Performance: 277.884 0.086 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (25 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104717,7 +104776,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104730,7 +104789,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 653262829 +85: Setting the LD random seed to -553648209 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104747,13 +104806,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.4 +85: Time: 0.032 0.016 199.0 85: (ns/day) (hour/ns) -85: Performance: 405.626 0.059 +85: Performance: 283.524 0.085 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (17 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (24 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104774,7 +104833,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104787,7 +104846,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -29539330 +85: Setting the LD random seed to -671154217 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104804,13 +104863,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.6 +85: Time: 0.040 0.020 198.7 85: (ns/day) (hour/ns) -85: Performance: 478.691 0.050 +85: Performance: 221.238 0.108 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (14 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (30 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104831,7 +104890,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104844,7 +104903,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -65826 +85: Setting the LD random seed to -35677185 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104861,19 +104920,19 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.3 +85: Time: 0.041 0.021 199.0 85: (ns/day) (hour/ns) -85: Performance: 438.491 0.055 +85: Performance: 216.607 0.111 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (15 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (194 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (32 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (1078 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (252 ms total) +85: [==========] 12 tests from 1 test suite ran. (1163 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 0.26 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 1.18 sec test 86 Start 86: MdrunSimulatorComparison @@ -104886,7 +104945,7 @@ 86: 86: YOU HAVE 82 DISABLED TESTS 86: -86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.01 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.03 sec test 87 Start 87: MdrunVirtualSiteTests @@ -104927,7 +104986,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -104955,24 +105014,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.5 +87: Time: 1.517 0.759 200.0 87: (ns/day) (hour/ns) -87: Performance: 48.840 0.491 +87: Performance: 1.025 23.417 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: trr version: GMX_trn_file (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (772 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -104998,7 +105057,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105026,23 +105085,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 6.0%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.5%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 24%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.040 0.020 199.0 87: (ns/day) (hour/ns) -87: Performance: 107.772 0.223 +87: Performance: 38.670 0.621 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (12 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (35 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -105069,7 +105128,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105097,23 +105156,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 6.0%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.065 0.033 199.4 87: (ns/day) (hour/ns) -87: Performance: 110.137 0.218 +87: Performance: 23.864 1.006 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (11 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (44 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -105140,7 +105199,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105174,18 +105233,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.4 +87: Time: 0.029 0.015 198.5 87: (ns/day) (hour/ns) -87: Performance: 117.599 0.204 +87: Performance: 53.118 0.452 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (37 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -105212,7 +105271,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105246,18 +105305,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.023 0.011 197.2 87: (ns/day) (hour/ns) -87: Performance: 112.006 0.214 +87: Performance: 68.128 0.352 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (32 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -105284,7 +105343,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105322,14 +105381,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.7 +87: Time: 0.025 0.013 197.9 87: (ns/day) (hour/ns) -87: Performance: 93.088 0.258 +87: Performance: 60.416 0.397 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (34 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -105361,7 +105420,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105395,18 +105454,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.6 +87: Time: 0.034 0.017 198.5 87: (ns/day) (hour/ns) -87: Performance: 101.955 0.235 +87: Performance: 45.241 0.530 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (37 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -105438,7 +105497,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105472,18 +105531,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.6 +87: Time: 0.034 0.017 198.6 87: (ns/day) (hour/ns) -87: Performance: 99.262 0.242 +87: Performance: 44.885 0.535 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (37 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -105515,7 +105574,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105549,18 +105608,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.4 +87: Time: 0.025 0.013 197.9 87: (ns/day) (hour/ns) -87: Performance: 114.476 0.210 +87: Performance: 61.599 0.390 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (32 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -105587,7 +105646,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105615,23 +105674,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 3.7%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.8 +87: Time: 0.023 0.012 198.2 87: (ns/day) (hour/ns) -87: Performance: 95.735 0.251 +87: Performance: 66.490 0.361 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (12 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (22 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -105657,7 +105716,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105685,23 +105744,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.6%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.8%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.8 +87: Time: 0.301 0.150 199.9 87: (ns/day) (hour/ns) -87: Performance: 92.993 0.258 +87: Performance: 5.168 4.644 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (161 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -105730,7 +105789,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105764,18 +105823,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.5 +87: Time: 0.023 0.011 197.8 87: (ns/day) (hour/ns) -87: Performance: 102.134 0.235 +87: Performance: 67.899 0.353 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (31 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -105802,7 +105861,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105836,18 +105895,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.9 +87: Time: 0.054 0.027 199.2 87: (ns/day) (hour/ns) -87: Performance: 117.797 0.204 +87: Performance: 28.619 0.839 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (49 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -105876,7 +105935,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105910,18 +105969,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.1 +87: Time: 0.030 0.015 198.6 87: (ns/day) (hour/ns) -87: Performance: 115.983 0.207 +87: Performance: 52.071 0.461 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (36 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -105948,7 +106007,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105986,14 +106045,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.3 +87: Time: 0.022 0.011 197.6 87: (ns/day) (hour/ns) -87: Performance: 126.914 0.189 +87: Performance: 68.990 0.348 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (31 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -106022,7 +106081,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106056,18 +106115,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.9 +87: Time: 0.024 0.012 198.0 87: (ns/day) (hour/ns) -87: Performance: 88.038 0.273 +87: Performance: 63.658 0.377 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (33 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -106094,7 +106153,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106128,18 +106187,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.9 +87: Time: 0.018 0.009 197.5 87: (ns/day) (hour/ns) -87: Performance: 89.889 0.267 +87: Performance: 84.900 0.283 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (33 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -106166,7 +106225,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106204,14 +106263,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.4 +87: Time: 0.025 0.013 198.0 87: (ns/day) (hour/ns) -87: Performance: 122.964 0.195 +87: Performance: 61.771 0.389 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (33 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -106250,7 +106309,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -106284,18 +106343,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.023 0.011 198.4 87: (ns/day) (hour/ns) -87: Performance: 113.627 0.211 +87: Performance: 68.119 0.352 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (38 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -106322,7 +106381,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -106356,18 +106415,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.023 0.012 197.8 87: (ns/day) (hour/ns) -87: Performance: 112.901 0.213 +87: Performance: 66.444 0.361 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (39 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -106394,7 +106453,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -106428,18 +106487,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.7 +87: Time: 0.022 0.011 198.0 87: (ns/day) (hour/ns) -87: Performance: 101.374 0.237 +87: Performance: 70.174 0.342 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (43 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -106452,26 +106511,26 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (357 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1622 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (412 ms total) +87: [==========] 37 tests from 2 test suites ran. (1720 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.42 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 1.75 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 203.05 sec*proc (85 tests) -IntegrationTest = 105.52 sec*proc (28 tests) -MpiTest = 142.01 sec*proc (21 tests) -QuickGpuTest = 52.04 sec*proc (20 tests) -SlowGpuTest = 128.95 sec*proc (14 tests) -SlowTest = 93.52 sec*proc (13 tests) -UnitTest = 4.01 sec*proc (44 tests) +GTest = 425.68 sec*proc (85 tests) +IntegrationTest = 153.84 sec*proc (28 tests) +MpiTest = 298.49 sec*proc (21 tests) +QuickGpuTest = 77.37 sec*proc (20 tests) +SlowGpuTest = 306.82 sec*proc (14 tests) +SlowTest = 264.66 sec*proc (13 tests) +UnitTest = 7.18 sec*proc (44 tests) -Total Test time (real) = 109.59 sec -/usr/bin/make -j42 -C build/basic-dp tests +Total Test time (real) = 259.54 sec +/usr/bin/make -j20 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -106484,100 +106543,100 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/src/gtest-all.cc +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target lmfit_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 0%] Built target mdrun_objlib -[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 0%] Built target linearalgebra +[ 0%] Built target mdrun_objlib +[ 0%] Built target scanner +[ 0%] Built target lmfit_objlib +[ 0%] Built target release-version-info [ 0%] Built target energyanalysis +[ 2%] Built target options +[ 4%] Built target thread_mpi +[ 5%] Built target tng_io_obj +[ 5%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 1%] Built target tng_io_obj -[ 1%] Built target release-version-info -[ 2%] Built target options -[ 5%] Built target thread_mpi +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -106586,12 +106645,12 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' [ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +[ 9%] Built target colvars_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 9%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -106620,8 +106679,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. @@ -106638,17 +106697,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 65%] Built target argon-forces-integration [ 66%] Built target methane-water-integration -[ 66%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -106711,279 +106770,505 @@ /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make 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/build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/timing/tests 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Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests 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src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/testsystems.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external 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Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock 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src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build +[ 68%] Built target utility-mpi-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 68%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/bonded.cpp -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constr.cpp +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 68%] Built target onlinehelp-test-shared +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/tests/haloexchange_mpi.cpp -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 68%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests/cpuinfo.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmegathertest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 68%] Built target domdec-test +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" +[ 69%] Built target domdec-mpi-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests 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directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd 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src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmesolvetest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +[ 70%] Built target fft-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constrtestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include 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src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/arrayrefwithpadding.cpp +[ 70%] Built target mdrun_test_infrastructure +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests/accessor_policy.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/abstractoptionstorage.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 70%] Built target colvars_applied_forces-test +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f 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-Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/biassharing.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 70%] Built target testutils-test +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/exponentialdistribution.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 70%] Built target nbnxm-test +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/tests/manager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/gausstransform.cpp +[ 70%] Built target density_fitting_applied_forces-test +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/exponentialdistribution.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/gammadistribution.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests/mdspan.cpp +[ 70%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem 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CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests/timing.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 70%] Built target onlinehelp-test +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +[ 70%] Built target 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/pbc.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/repeatingsection.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 70%] Built target hardware-test +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 72%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests/pointers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 72%] Built target mdspan-test +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests/extents.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests/gmx_chi.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 72%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -106991,126 +107276,13 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests/hardwaretopology.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/tests/localatomsetmanager.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 68%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 68%] Built target restraintpotential-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/seed.cpp -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 70%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/exclusionblocks.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 72%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests/kernelsetup.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/settle.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests/gmx_mindist.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/idef.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/uniformintdistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 70%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 72%] Built target table-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -107153,25 +107325,46 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests/autocorr.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pme.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/multidimarray.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 70%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target fft-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests/correlationdataset.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/pbcenums.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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73%] Built target awh-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests/gmx_traj.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/bitmask64.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -107179,20 +107372,35 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/mock_datamodule.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +[ 73%] Built target ewald-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/energyterm.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 73%] Built target pdb2gmx2-test cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 73%] Built target gmxana-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -107200,113 +107408,19 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/energydrifttracker.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/uniformintdistribution.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target testutils-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/devicetransfers.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/uniformrealdistribution.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd_floatingpoint_util.cpp -/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +[ 74%] Built target random-test +/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd_integer.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/freeenergyparameters.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 76%] Built target options-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -107314,87 +107428,13 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -[ 72%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target qmmm_applied_forces-test -[ 72%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/poscalc.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/selectioncollection.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/confio.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/parrinellorahman.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 72%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/settletestrunners.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" 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"CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 74%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/shake.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 76%] Built target random-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd_floatingpoint_util.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 77%] Built target topology-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/invertmatrix.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -107440,7 +107458,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 77%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -107448,19 +107467,63 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 78%] Built target analysisdata-test-shared +[ 77%] Built target mdtypes-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 77%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 80%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" +cd 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +[ 81%] Built target topology-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/rerun.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 78%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/tests/simd4_vector_operations.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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'/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 81%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/topdirs.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 78%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/range.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem 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CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/xvgio.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/setatoms.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 78%] Built target simd-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 82%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" -[ 78%] Built target mdrun-tpi-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/replicaexchange.cpp +[ 84%] Built target gmxpreprocess-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/freeenergy.cpp -[ 80%] Built target options-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 84%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/strconvert.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 84%] Built target mdrun-multisim-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/simulator.cpp -cd 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 80%] Built target minimize-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 84%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/virtualsites.cpp -[ 80%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 85%] Built target math-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/workflow/tests 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/tngio.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_constraints.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 80%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/system.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 85%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build +[ 86%] Built target mdrun-io-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/box.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/tpr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 82%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/particletype.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 82%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 88%] Built target selection-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -107778,10 +107848,8 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 84%] Built target selection-test +[ 88%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -107789,34 +107857,48 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 88%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/simstate.cpp -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include 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CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 85%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +[ 88%] Built target mdrun-rotation-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -107825,24 +107907,31 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/testmodule.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 88%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" 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"CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpformat.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 88%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -107850,165 +107939,131 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpmanager.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/helpers.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -[ 85%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/arraydata.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/pbcholder.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -[ 88%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 88%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/kernels.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 89%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/distance.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/dssp.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/average.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp [ 89%] Built target mdrun-non-integrator-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 90%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/pbcholder.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/helpers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 92%] Built target mdrun-test cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/average.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 89%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include 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"CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlineparser.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 92%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF 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/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/lifetime.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 94%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF 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"CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -[ 89%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/histogram.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp -[ 89%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/typetests.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 96%] Built target utility-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/rdf.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 89%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/sasa.cpp -[ 89%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/typetests.cpp cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 89%] Built target mdrun-vsites-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 89%] Built target nblib-util-test -[ 89%] Built target fileio-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 90%] Built target nblib-integrator-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 92%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 92%] Built target mdrun-multisim-replex-equivalence-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 93%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 96%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 94%] Built target mdrun-pull-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 94%] Built target analysisdata-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 96%] Built target commandline-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 97%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 98%] Built target math-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[100%] Built target nblib-setup-test +[ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -108017,7 +108072,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[100%] Built target nblib-tests +[ 98%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[100%] Built target trajectoryanalysis-test cd /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -108074,7 +108133,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108088,7 +108147,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -537628673 +1: Setting the LD random seed to -608438409 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108111,10 +108170,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.247 0.623 200.0 +1: Time: 0.182 0.091 199.8 1: (ns/day) (hour/ns) -1: Performance: 0.812 29.556 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (914 ms) +1: Performance: 5.542 4.330 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (851 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108133,7 +108192,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108147,7 +108206,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -234921985 +1: Setting the LD random seed to -809500678 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108170,10 +108229,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.016 0.008 198.9 +1: Time: 0.048 0.024 198.3 1: (ns/day) (hour/ns) -1: Performance: 63.621 0.377 -1: [ OK ] GmxApiTest.RunnerBasicMD (336 ms) +1: Performance: 21.026 1.141 +1: [ OK ] GmxApiTest.RunnerBasicMD (943 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108192,7 +108251,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108210,7 +108269,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -1090553893 +1: Setting the LD random seed to -288621574 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108233,10 +108292,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.1 +1: Time: 0.056 0.028 199.2 1: (ns/day) (hour/ns) -1: Performance: 383.358 0.063 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 126.486 0.190 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108254,10 +108313,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.017 0.009 199.2 +1: Time: 0.066 0.033 199.4 1: (ns/day) (hour/ns) -1: Performance: 411.312 0.058 -1: [ OK ] GmxApiTest.RunnerReinitialize (306 ms) +1: Performance: 106.918 0.224 +1: [ OK ] GmxApiTest.RunnerReinitialize (901 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108276,7 +108335,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108290,7 +108349,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -323502081 +1: Setting the LD random seed to -17237411 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108313,14 +108372,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.1 +1: Time: 0.085 0.043 199.5 1: (ns/day) (hour/ns) -1: Performance: 55.141 0.435 +1: Performance: 11.863 2.023 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108355,11 +108414,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.014 0.007 199.2 +1: Time: 0.060 0.030 199.5 1: (ns/day) (hour/ns) -1: Performance: 70.236 0.342 +1: Performance: 16.955 1.415 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (312 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (922 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -108380,7 +108439,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 1: @@ -108394,7 +108453,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -136347861 +1: Setting the LD random seed to -33564738 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108417,10 +108476,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.016 0.008 199.0 +1: Time: 2.620 1.310 200.0 1: (ns/day) (hour/ns) -1: Performance: 105.373 0.228 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 0.644 37.266 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -108438,10 +108497,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.013 0.007 198.8 +1: Time: 0.194 0.097 199.7 1: (ns/day) (hour/ns) -1: Performance: 51.167 0.469 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (323 ms) +1: Performance: 3.482 6.893 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2359 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108460,7 +108519,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -646455953 +1: Setting the LD random seed to -1282687553 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108479,17 +108538,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (251 ms) +1: [ OK ] GmxApiTest.SystemConstruction (857 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2444 ms total) +1: [----------] 9 tests from GmxApiTest (6836 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2468 ms total) +1: [==========] 9 tests from 1 test suite ran. (6941 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.48 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 6.98 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -108517,7 +108576,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -51905029 +2: Setting the LD random seed to -86900993 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -108536,7 +108595,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (248 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (648 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -108555,7 +108614,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1006456767 +2: Setting the LD random seed to 500121567 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -108574,13 +108633,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (241 ms) -2: [----------] 2 tests from GmxApiTest (490 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (839 ms) +2: [----------] 2 tests from GmxApiTest (1487 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (515 ms total) +2: [==========] 2 tests from 1 test suite ran. (1619 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.53 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 1.66 sec test 3 Start 3: NbLibListedForcesTests @@ -108605,8 +108664,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (14 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (43 ms) +3: [----------] 8 tests from NBlibTest (44 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -108663,8 +108722,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (57 ms) +3: [----------] 1 test from LinearChainDataFixture (57 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -108744,9 +108803,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (16 ms total) +3: [==========] 44 tests from 22 test suites ran. (105 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.14 sec test 4 Start 4: NbLibSamplesTestArgon @@ -108757,7 +108816,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.05 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -108766,7 +108825,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.08 sec test 6 Start 6: NbLibUtilTests @@ -108819,7 +108878,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/87 Test #6: NbLibUtilTests ............................ Passed 0.01 sec + 6/87 Test #6: NbLibUtilTests ............................ Passed 0.04 sec test 7 Start 7: NbLibSetupTests @@ -108913,7 +108972,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (1 ms total) +7: [----------] 41 tests from NBlibTest (3 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -108954,9 +109013,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (4 ms total) 7: [ PASSED ] 57 tests. - 7/87 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/87 Test #7: NbLibSetupTests ........................... Passed 0.20 sec test 8 Start 8: NbLibTprTests @@ -108999,7 +109058,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (45 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -109043,7 +109102,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (4 ms) +8: [ OK ] TprReaderTest.Spc2Reads (23 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -109077,7 +109136,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (6 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (24 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -109111,13 +109170,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (26 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (33 ms) +8: [----------] 4 tests from TprReaderTest (126 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (52 ms total) +8: [==========] 4 tests from 1 test suite ran. (269 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.06 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.31 sec test 9 Start 9: NbLibIntegrationTests @@ -109167,12 +109226,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (4 ms total) +9: [----------] 20 tests from NBlibTest (6 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (4 ms total) +9: [==========] 20 tests from 1 test suite ran. (7 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 Start 10: NbLibIntegratorTests @@ -109189,7 +109248,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec +10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -109281,7 +109340,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (60 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges @@ -109290,7 +109349,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (4 ms total) +11: [----------] 34 tests from ReferenceDataTest (68 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -109329,12 +109388,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (0 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (7 ms total) +11: [==========] 59 tests from 5 test suites ran. (73 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.09 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -109345,13 +109404,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (2 ms) +12: [----------] 1 test from MpiSelfTest (2 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (2 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -109416,14 +109475,14 @@ 13: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment -13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) +13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (1 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.Move 13: [ OK ] AllocatorTest/4.Move (0 ms) 13: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) -13: [----------] 5 tests from AllocatorTest/4 (0 ms total) +13: [----------] 5 tests from AllocatorTest/4 (1 ms total) 13: 13: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment @@ -109984,10 +110043,10 @@ 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (2 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +13: [----------] 4 tests from KeyValueTreeSerializerTest (3 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -110047,7 +110106,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (0 ms total) +13: [----------] 7 tests from LoggerTest (2 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -110204,7 +110263,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (0 ms total) +13: [----------] 10 tests from TextLineWrapperTest (1 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -110327,7 +110386,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (2 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -110347,12 +110406,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (6 ms total) +13: [==========] 400 tests from 62 test suites ran. (17 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/87 Test #13: UtilityUnitTests .......................... Passed 0.02 sec +13/87 Test #13: UtilityUnitTests .......................... Passed 0.05 sec test 14 Start 14: UtilityMpiUnitTests @@ -110363,15 +110422,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (2 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -110525,7 +110584,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (17 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -110540,12 +110599,12 @@ 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (6 ms total) +15: [==========] 78 tests from 2 test suites ran. (19 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.02 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.14 sec test 16 Start 16: MdlibUnitTest @@ -110590,10 +110649,10 @@ 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (0 ms) +16: [ OK ] PrEbinTest.HandlesAverages (69 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (0 ms total) +16: [----------] 2 tests from PrEbinTest (70 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -110704,45 +110763,45 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (11 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (12 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (26 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (147 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (12 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (171 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -110887,9 +110946,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -110897,18 +110956,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (23 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -111191,7 +111250,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -111474,7 +111533,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (9 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -111757,7 +111816,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -112040,7 +112099,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -112060,7 +112119,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 @@ -112323,7 +112382,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (9 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -112606,7 +112665,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (9 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -112626,21 +112685,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +16: [----------] 13 tests from WithParameters/SettleTest (8 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (87 ms total) +16: [==========] 999 tests from 25 test suites ran. (366 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 0.19 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 0.65 sec test 17 Start 17: AwhTest @@ -112660,27 +112719,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (0 ms total) +17: [ OK ] biasGridTest.neighborhood (1 ms) +17: [----------] 1 test from biasGridTest (1 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (37 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (2 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (11 ms) +17: [----------] 2 tests from BiasSharingTest (49 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -112699,7 +112758,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -112715,14 +112774,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (30 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -112730,13 +112789,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (26 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (30 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (39 ms total) +17: [==========] 27 tests from 10 test suites ran. (121 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.05 sec +17/87 Test #17: AwhTest ................................... Passed 0.22 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -112796,7 +112855,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.73 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -112841,7 +112900,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -19: Setting the LD random seed to -388039169 +19: Setting the LD random seed to 1596585907 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112852,7 +112911,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -112877,7 +112936,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -19: Setting the LD random seed to -941660235 +19: Setting the LD random seed to -167783169 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112888,7 +112947,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (179 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -112913,7 +112972,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -19: Setting the LD random seed to -67724430 +19: Setting the LD random seed to 1073465343 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112924,7 +112983,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (114 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -112949,7 +113008,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -19: Setting the LD random seed to -351406100 +19: Setting the LD random seed to -143187974 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -112969,7 +113028,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (196 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -113005,7 +113064,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -19: Setting the LD random seed to -27333793 +19: Setting the LD random seed to -203493941 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -113027,7 +113086,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (427 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -113051,7 +113110,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -19: Setting the LD random seed to -18374721 +19: Setting the LD random seed to -1417749173 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -113063,8 +113122,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (27 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (929 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -113098,9 +113157,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (29 ms total) +19: [==========] 21 tests from 5 test suites ran. (931 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.95 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -113134,7 +113193,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -335622921 +20: Setting the LD random seed to -408944651 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113145,7 +113204,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -113170,7 +113229,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -472515173 +20: Setting the LD random seed to 1568654317 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113181,7 +113240,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (284 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -113206,7 +113265,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -1107894286 +20: Setting the LD random seed to -67469457 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113217,7 +113276,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (498 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -113242,7 +113301,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -16909633 +20: Setting the LD random seed to 999285556 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113253,8 +113312,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (13 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (303 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (1092 ms total) 20: 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -113294,7 +113353,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -235447817 +20: Setting the LD random seed to -134299650 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113305,8 +113364,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) -20: [----------] 5 tests from ColvarsOptionsTest (3 ms total) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (259 ms) +20: [----------] 5 tests from ColvarsOptionsTest (260 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -113335,7 +113394,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to 1844805491 +20: Setting the LD random seed to -1394608927 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113346,7 +113405,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (757 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -113371,7 +113430,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -1074730113 +20: Setting the LD random seed to -297325974 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113382,7 +113441,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (291 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -113407,7 +113466,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -275283986 +20: Setting the LD random seed to 2124067839 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113418,7 +113477,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (13 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (282 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -113443,7 +113502,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -20: Setting the LD random seed to -1344020769 +20: Setting the LD random seed to -42074641 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -113463,13 +113522,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (18 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (38 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (71 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (1403 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 15 tests from 4 test suites ran. (55 ms total) +20: [==========] 15 tests from 4 test suites ran. (2756 ms total) 20: [ PASSED ] 15 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.07 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 2.78 sec test 21 Start 21: AppliedForcesUnitTest @@ -113490,7 +113549,7 @@ 21: [----------] Global test environment tear-down 21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.01 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.02 sec test 22 Start 22: ListedForcesTest @@ -113548,7 +113607,7 @@ 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (6 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -113617,7 +113676,7 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -113656,7 +113715,7 @@ 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -113683,7 +113742,7 @@ 22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) +22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -113722,7 +113781,7 @@ 22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -113767,7 +113826,7 @@ 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -113791,9 +113850,9 @@ 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (14 ms total) +22: [==========] 132 tests from 9 test suites ran. (25 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.03 sec +22/87 Test #22: ListedForcesTest .......................... Passed 0.06 sec test 23 Start 23: NbnxmTests @@ -113847,13 +113906,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (7 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (10 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -113883,86 +113942,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (9 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (10 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (8 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (9 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (9 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) -23: [----------] 60 tests from NbnxmKernelTest (148 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) +23: [----------] 60 tests from NbnxmKernelTest (274 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -113972,9 +114031,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (148 ms total) +23: [==========] 80 tests from 3 test suites ran. (275 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.19 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.40 sec test 24 Start 24: CommandLineUnitTests @@ -114007,7 +114066,7 @@ 24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -114118,17 +114177,17 @@ 24: Value is /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 24: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile -24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) +24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (3 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) +24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (9 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (2 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (14 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (5 ms total) +24: [==========] 60 tests from 7 test suites ran. (19 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.02 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.04 sec test 25 Start 25: DomDecTests @@ -114164,7 +114223,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.01 sec +25/87 Test #25: DomDecTests ............................... Passed 0.02 sec test 26 Start 26: DomDecMpiTests @@ -114175,19 +114234,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (2 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (12 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -26: [----------] 4 tests from HaloExchangeTest (1 ms total) +26: [----------] 4 tests from HaloExchangeTest (16 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (1 ms total) +26: [==========] 4 tests from 1 test suite ran. (16 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.05 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.12 sec test 27 Start 27: EwaldUnitTests @@ -114213,7 +114272,7 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -114225,11 +114284,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -114243,11 +114302,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -114261,11 +114320,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -114279,11 +114338,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -114295,13 +114354,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -114313,13 +114372,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -114333,11 +114392,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -114351,11 +114410,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -114369,11 +114428,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -114387,11 +114446,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -114401,15 +114460,15 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -114417,18 +114476,18 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (84 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (159 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114444,7 +114503,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114508,7 +114567,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114588,7 +114647,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114687,7 +114746,7 @@ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (12 ms total) +27: [----------] 64 tests from Pme_SolveTest (21 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114818,7 +114877,7 @@ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (7 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114898,7 +114957,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114949,7 +115008,7 @@ 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (12 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115015,7 +115074,7 @@ 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115208,7 +115267,7 @@ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (11 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (19 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -115355,7 +115414,7 @@ 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (11 ms total) +27: [----------] 72 tests from Pme_GatherTest (21 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -115365,64 +115424,64 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (3 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (76 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (3 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (115 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (210 ms total) +27: [==========] 407 tests from 9 test suites ran. (363 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115521,7 +115580,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 0.26 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 0.49 sec test 28 Start 28: FFTUnitTests @@ -115532,15 +115591,15 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (10 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) -28: [----------] 2 tests from ManyFFTTest (16 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (16 ms) +28: [----------] 2 tests from ManyFFTTest (27 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -28: [----------] 1 test from FFTTest (3 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (5 ms) +28: [----------] 1 test from FFTTest (5 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -115548,11 +115607,11 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -115560,22 +115619,22 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (9 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (23 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (12 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (32 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (46 ms total) +28: [==========] 15 tests from 4 test suites ran. (68 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.09 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.17 sec test 29 Start 29: GpuUtilsUnitTests @@ -115779,9 +115838,9 @@ 29: [----------] 4 tests from AllocatorTest/3 (0 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 64 tests from 22 test suites ran. (0 ms total) +29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.04 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.12 sec test 30 Start 30: HardwareUnitTests @@ -115792,19 +115851,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (3 ms) -30: [----------] 1 test from CpuInfoTest (3 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (22 ms) +30: [----------] 1 test from CpuInfoTest (22 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (24 ms) +30: [ OK ] HardwareTopologyTest.Execute (30 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (23 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (24 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (24 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (23 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -30: [----------] 4 tests from HardwareTopologyTest (88 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (23 ms) +30: [----------] 4 tests from HardwareTopologyTest (102 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -115813,7 +115872,7 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -115822,11 +115881,11 @@ 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -115835,7 +115894,7 @@ 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -115846,23 +115905,23 @@ 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (101 ms total) +30: [==========] 21 tests from 9 test suites ran. (140 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.11 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 0.17 sec test 31 Start 31: MathUnitTests @@ -115961,9 +116020,9 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (16 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (32 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (34 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -115972,7 +116031,7 @@ 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (33 ms total) +31: [----------] 14 tests from DensitySimilarityTest (69 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -116594,9 +116653,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (36 ms total) +31: [==========] 304 tests from 38 test suites ran. (74 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.05 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.16 sec test 32 Start 32: MdrunUtilityUnitTests @@ -116645,7 +116704,7 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (2 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -116653,12 +116712,12 @@ 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (1 ms total) +32: [----------] 17 tests from ThreadAffinityTest (5 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (1 ms total) +32: [==========] 21 tests from 2 test suites ran. (6 ms total) 32: [ PASSED ] 21 tests. -32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec +32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -116669,40 +116728,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (4 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (13 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (2 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (25 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (5 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (14 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (10 ms total) +33: [==========] 13 tests from 2 test suites ran. (39 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.08 sec test 34 Start 34: MDSpanTests @@ -116799,7 +116858,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 32 tests from 7 test suites ran. (0 ms total) 34: [ PASSED ] 32 tests. -34/87 Test #34: MDSpanTests ............................... Passed 0.01 sec +34/87 Test #34: MDSpanTests ............................... Passed 0.02 sec test 35 Start 35: MdtypesUnitTest @@ -116832,10 +116891,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (7 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (11 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (38 ms) -35: [----------] 2 tests from CheckpointDataTest (45 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (84 ms) +35: [----------] 2 tests from CheckpointDataTest (96 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -116988,7 +117047,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -117024,9 +117083,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (46 ms total) +35: [==========] 97 tests from 7 test suites ran. (98 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.06 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.13 sec test 36 Start 36: OnlineHelpUnitTests @@ -117094,7 +117153,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 22 tests from 4 test suites ran. (1 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.01 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.02 sec test 37 Start 37: OptionsUnitTests @@ -117380,9 +117439,9 @@ 37: [----------] 7 tests from TreeValueSupportTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (2 ms total) +37: [==========] 111 tests from 18 test suites ran. (3 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.01 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.04 sec test 38 Start 38: PbcutilUnitTest @@ -117478,12 +117537,12 @@ 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (7 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (3 ms total) +38: [==========] 37 tests from 5 test suites ran. (8 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.01 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.04 sec test 39 Start 39: RandomUnitTests @@ -117608,12 +117667,12 @@ 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (1 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (1 ms total) +39: [==========] 44 tests from 10 test suites ran. (5 ms total) 39: [ PASSED ] 44 tests. -39/87 Test #39: RandomUnitTests ........................... Passed 0.01 sec +39/87 Test #39: RandomUnitTests ........................... Passed 0.05 sec test 40 Start 40: RestraintTests @@ -117630,7 +117689,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.01 sec +40/87 Test #40: RestraintTests ............................ Passed 0.04 sec test 41 Start 41: TableUnitTests @@ -117641,54 +117700,54 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (8 ms) +41: [ OK ] SplineTableTest/0.LJ12 (22 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection -41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (42 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (45 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (2 ms) +41: [ OK ] SplineTableTest/0.Simd (7 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) -41: [----------] 10 tests from SplineTableTest/0 (55 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (35 ms) +41: [----------] 10 tests from SplineTableTest/0 (159 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/1.Sinc -41: [ OK ] SplineTableTest/1.Sinc (0 ms) +41: [ OK ] SplineTableTest/1.Sinc (2 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (17 ms) +41: [ OK ] SplineTableTest/1.LJ12 (56 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection -41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (34 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (104 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (37 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (112 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (7 ms) +41: [ OK ] SplineTableTest/1.Simd (18 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (29 ms) -41: [----------] 10 tests from SplineTableTest/1 (128 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (86 ms) +41: [----------] 10 tests from SplineTableTest/1 (385 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (184 ms total) +41: [==========] 20 tests from 2 test suites ran. (544 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.19 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.58 sec test 42 Start 42: TaskAssignmentUnitTests @@ -117712,7 +117771,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.02 sec test 43 Start 43: GmxTimingTests @@ -117739,7 +117798,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 6 tests from 1 test suite ran. (1 ms total) 43: [ PASSED ] 6 tests. -43/87 Test #43: GmxTimingTests ............................ Passed 0.01 sec +43/87 Test #43: GmxTimingTests ............................ Passed 0.03 sec test 44 Start 44: TopologyTest @@ -117793,7 +117852,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -117805,7 +117864,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (1 ms) +44: [ OK ] IndexTest.WriteIndexWorks (4 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -117817,8 +117876,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -44: [----------] 3 tests from IndexTest (6 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (4 ms) +44: [----------] 3 tests from IndexTest (16 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -117842,7 +117901,7 @@ 44: [ RUN ] StringTableTest.AddSingleEntry 44: [ OK ] StringTableTest.AddSingleEntry (0 ms) 44: [ RUN ] StringTableTest.CanAccessWithAt -44: [ OK ] StringTableTest.CanAccessWithAt (0 ms) +44: [ OK ] StringTableTest.CanAccessWithAt (4 ms) 44: [ RUN ] StringTableTest.CanAccessWithBracket 44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange @@ -117865,7 +117924,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (1 ms total) +44: [----------] 13 tests from StringTableTest (6 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -117919,7 +117978,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 @@ -117949,7 +118008,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 @@ -117965,7 +118024,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 @@ -118112,15 +118171,15 @@ 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (6 ms total) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (22 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (14 ms total) +44: [==========] 153 tests from 10 test suites ran. (46 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.03 sec +44/87 Test #44: TopologyTest .............................. Passed 0.09 sec test 45 Start 45: PullTest @@ -118155,7 +118214,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.01 sec +45/87 Test #45: PullTest .................................. Passed 0.03 sec test 46 Start 46: SimdUnitTests @@ -118501,7 +118560,7 @@ 46: [ RUN ] SimdIntegerTest.xor 46: [ OK ] SimdIntegerTest.xor (0 ms) 46: [ RUN ] SimdIntegerTest.extract -46: [ OK ] SimdIntegerTest.extract (0 ms) +46: [ OK ] SimdIntegerTest.extract (4 ms) 46: [ RUN ] SimdIntegerTest.cvtR2I 46: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 46: [ RUN ] SimdIntegerTest.cvttR2I @@ -118528,7 +118587,7 @@ 46: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 46: [ RUN ] SimdIntegerTest.cvtIB2B 46: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) -46: [----------] 23 tests from SimdIntegerTest (0 ms total) +46: [----------] 23 tests from SimdIntegerTest (4 ms total) 46: 46: [----------] 56 tests from SimdMathTest 46: [ RUN ] SimdMathTest.generateTestPointsDouble @@ -118542,27 +118601,27 @@ 46: [ RUN ] SimdMathTest.invsqrtPair 46: [ OK ] SimdMathTest.invsqrtPair (0 ms) 46: [ RUN ] SimdMathTest.sqrt -46: [ OK ] SimdMathTest.sqrt (0 ms) +46: [ OK ] SimdMathTest.sqrt (1 ms) 46: [ RUN ] SimdMathTest.sqrtUnsafe -46: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) +46: [ OK ] SimdMathTest.sqrtUnsafe (8 ms) 46: [ RUN ] SimdMathTest.inv -46: [ OK ] SimdMathTest.inv (0 ms) +46: [ OK ] SimdMathTest.inv (1 ms) 46: [ RUN ] SimdMathTest.maskzInv 46: [ OK ] SimdMathTest.maskzInv (0 ms) 46: [ RUN ] SimdMathTest.cbrt -46: [ OK ] SimdMathTest.cbrt (0 ms) +46: [ OK ] SimdMathTest.cbrt (1 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (1 ms) +46: [ OK ] SimdMathTest.invcbrt (6 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log 46: [ OK ] SimdMathTest.log (0 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (1 ms) +46: [ OK ] SimdMathTest.exp2 (7 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (1 ms) +46: [ OK ] SimdMathTest.exp (4 ms) 46: [ RUN ] SimdMathTest.expUnsafe 46: [ OK ] SimdMathTest.expUnsafe (0 ms) 46: [ RUN ] SimdMathTest.pow @@ -118570,21 +118629,21 @@ 46: [ RUN ] SimdMathTest.powUnsafe 46: [ OK ] SimdMathTest.powUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (0 ms) +46: [ OK ] SimdMathTest.erf (1 ms) 46: [ RUN ] SimdMathTest.erfc -46: [ OK ] SimdMathTest.erfc (0 ms) +46: [ OK ] SimdMathTest.erfc (1 ms) 46: [ RUN ] SimdMathTest.sin -46: [ OK ] SimdMathTest.sin (1 ms) +46: [ OK ] SimdMathTest.sin (7 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (0 ms) +46: [ OK ] SimdMathTest.cos (2 ms) 46: [ RUN ] SimdMathTest.tan -46: [ OK ] SimdMathTest.tan (1 ms) +46: [ OK ] SimdMathTest.tan (10 ms) 46: [ RUN ] SimdMathTest.asin -46: [ OK ] SimdMathTest.asin (0 ms) +46: [ OK ] SimdMathTest.asin (1 ms) 46: [ RUN ] SimdMathTest.acos -46: [ OK ] SimdMathTest.acos (0 ms) +46: [ OK ] SimdMathTest.acos (1 ms) 46: [ RUN ] SimdMathTest.atan -46: [ OK ] SimdMathTest.atan (0 ms) +46: [ OK ] SimdMathTest.atan (5 ms) 46: [ RUN ] SimdMathTest.atan2 46: [ OK ] SimdMathTest.atan2 (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrection @@ -118596,54 +118655,54 @@ 46: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 46: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.sqrtSingleAccuracy -46: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.sqrtSingleAccuracy (8 ms) 46: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.invSingleAccuracy -46: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy 46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy 46: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (12 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy -46: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.expSingleAccuracy (8 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe -46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) +46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (8 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracy 46: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erfSingleAccuracy -46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy -46: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy -46: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (10 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy -46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.asinSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy -46: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.acosSingleAccuracy (5 ms) 46: [ RUN ] SimdMathTest.atanSingleAccuracy -46: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.atanSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.atan2SingleAccuracy 46: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (30 ms total) +46: [----------] 56 tests from SimdMathTest (142 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -118716,9 +118775,9 @@ 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 247 tests from 19 test suites ran. (31 ms total) +46: [==========] 247 tests from 19 test suites ran. (148 ms total) 46: [ PASSED ] 247 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.04 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.21 sec test 47 Start 47: CompatibilityHelpersTests @@ -118766,7 +118825,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.03 sec test 48 Start 48: GmxAnaTest @@ -118803,7 +118862,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (473 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (1392 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -118818,8 +118877,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (223 ms) -48: [----------] 2 tests from GmxChiTest (778 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (612 ms) +48: [----------] 2 tests from GmxChiTest (2186 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -118833,7 +118892,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (15 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118845,7 +118904,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (3 ms) 48: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118857,7 +118916,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (2 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118869,7 +118928,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) +48: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 48: [ RUN ] MindistTest.ngWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118882,7 +118941,7 @@ 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.ngWorks (0 ms) +48: [ OK ] MindistTest.ngWorks (2 ms) 48: [ RUN ] MindistTest.groupWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118894,7 +118953,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (0 ms) +48: [ OK ] MindistTest.groupWorks (2 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118930,7 +118989,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.resPerTimeWorks (0 ms) +48: [ OK ] MindistTest.resPerTimeWorks (1 ms) 48: [ RUN ] MindistTest.matrixWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118942,8 +119001,8 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 -48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (10 ms total) +48: [ OK ] MindistTest.matrixWorks (1 ms) +48: [----------] 10 tests from MindistTest (32 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -118953,14 +119012,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -118968,7 +119027,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -118976,21 +119035,21 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119013,7 +119072,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (6 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119036,7 +119095,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (5 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119060,7 +119119,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119084,7 +119143,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119107,7 +119166,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (3 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119130,13 +119189,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (14 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (5 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (39 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 29 tests from 4 test suites ran. (803 ms total) +48: [==========] 29 tests from 4 test suites ran. (2259 ms total) 48: [ PASSED ] 29 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 0.82 sec +48/87 Test #48: GmxAnaTest ................................ Passed 2.33 sec test 49 Start 49: GmxPreprocessTests @@ -119147,11 +119206,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (0 ms) +49: [ OK ] GenconfTest.nbox_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works 49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (5 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -119165,8 +119224,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (1 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (3 ms) +49: [----------] 4 tests from GenconfTest (11 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -119216,7 +119275,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -555745281 +49: Setting the LD random seed to -33653638 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -119234,7 +119293,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (253 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (673 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -119266,7 +119325,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 49: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -638091779 +49: Setting the LD random seed to 2045770493 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -119281,8 +119340,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (511 ms) -49: [----------] 2 tests from GenionTest (766 ms total) +49: [ OK ] GenionTest.NoIonPlacement (624 ms) +49: [----------] 2 tests from GenionTest (1297 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -119300,8 +119359,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -49: [----------] 1 test from GenRestrTest (1 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +49: [----------] 1 test from GenRestrTest (2 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -119370,7 +119429,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -49: Setting the LD random seed to 1337708027 +49: Setting the LD random seed to -1074790914 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -119378,7 +119437,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -275419224 +49: Setting gen_seed to 1607441111 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -119394,8 +119453,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (96 ms) -49: [----------] 1 test from GromppDirectiveTest (96 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (7 ms) +49: [----------] 1 test from GromppDirectiveTest (7 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -119428,7 +119487,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (3 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -119462,7 +119521,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (2 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -119494,7 +119553,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -119529,7 +119588,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (7 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -119564,8 +119623,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -49: [----------] 5 tests from InsertMoleculesTest (6 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (3 ms) +49: [----------] 5 tests from InsertMoleculesTest (19 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -119598,34 +119657,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (7 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (5 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (16 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (4 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (25 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (28 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (14 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (8 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -119636,7 +119695,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (4 ms) 49: [ RUN ] GetIrTest.MtsCheckNstenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -119651,7 +119710,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (4 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -119682,7 +119741,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -119702,7 +119761,7 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (3 ms) 49: [ RUN ] GetIrTest.MtsCheckSDNotSupported 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -119713,46 +119772,46 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +49: [ OK ] GetIrTest.MtsCheckSDNotSupported (2 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (4 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (4 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (6 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (8 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (3 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (3 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (12 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (1 ms) +49: [ OK ] GetIrTest.AcceptsMimic (5 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -119766,7 +119825,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (4 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -119777,7 +119836,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (3 ms) 49: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -119789,7 +119848,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -119801,7 +119860,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (3 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -119813,15 +119872,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -119831,7 +119890,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119840,7 +119899,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119849,7 +119908,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -119858,7 +119917,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119867,12 +119926,12 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -49: [----------] 35 tests from GetIrTest (61 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (3 ms) +49: [----------] 35 tests from GetIrTest (216 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -119914,7 +119973,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (2 ms) +49: [ OK ] SolvateTest.cs_box_Works (7 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -119956,7 +120015,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (12 ms) +49: [ OK ] SolvateTest.cs_cp_Works (27 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120000,7 +120059,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (124 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (46 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120043,7 +120102,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (7 ms) +49: [ OK ] SolvateTest.shell_Works (16 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120089,7 +120148,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (155 ms) +49: [ OK ] SolvateTest.update_Topology_Works (119 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -120129,8 +120188,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -49: [----------] 6 tests from SolvateTest (308 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (10 ms) +49: [----------] 6 tests from SolvateTest (228 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -120141,41 +120200,41 @@ 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (17 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 93 tests from 12 test suites ran. (1249 ms total) +49: [==========] 93 tests from 12 test suites ran. (1802 ms total) 49: [ PASSED ] 93 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 1.26 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 1.84 sec test 50 Start 50: Pdb2gmx1Test @@ -120264,7 +120323,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (67 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120347,7 +120406,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (126 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (60 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120426,7 +120485,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (443 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120507,7 +120566,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (188 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120590,7 +120649,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (119 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120673,7 +120732,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (58 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (50 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120759,7 +120818,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120841,7 +120900,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120925,7 +120984,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121011,7 +121070,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (124 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121091,7 +121150,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121174,7 +121233,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121253,7 +121312,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121334,7 +121393,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121417,7 +121476,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121500,7 +121559,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121586,7 +121645,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121668,7 +121727,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121752,7 +121811,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121838,7 +121897,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (130 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121918,7 +121977,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122001,7 +122060,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122080,7 +122139,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (167 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122161,7 +122220,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122244,7 +122303,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (94 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122327,7 +122386,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (78 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122413,7 +122472,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (145 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122495,7 +122554,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122579,7 +122638,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122665,13 +122724,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1477 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (112 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2079 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (1477 ms total) +50: [==========] 30 tests from 1 test suite ran. (2079 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 1.49 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 2.11 sec test 51 Start 51: Pdb2gmx2Test @@ -122896,7 +122955,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123115,7 +123174,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123330,7 +123389,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (48 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123547,7 +123606,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123766,7 +123825,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123985,7 +124044,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124207,7 +124266,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124425,7 +124484,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124645,7 +124704,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (51 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124867,7 +124926,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (81 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125083,7 +125142,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125302,7 +125361,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125517,7 +125576,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125734,7 +125793,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125953,7 +126012,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (84 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126172,7 +126231,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126394,7 +126453,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (56 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126612,7 +126671,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (289 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126832,7 +126891,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (260 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -127054,8 +127113,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (492 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (243 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (1769 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -127283,7 +127342,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (475 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127512,7 +127571,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127737,7 +127796,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (56 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127964,7 +128023,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128193,7 +128252,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128422,7 +128481,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (58 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128654,7 +128713,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128882,7 +128941,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129112,7 +129171,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129344,7 +129403,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129570,7 +129629,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (54 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129799,7 +129858,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (57 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130024,7 +130083,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130251,7 +130310,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130480,7 +130539,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130709,7 +130768,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (58 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130941,7 +131000,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131169,7 +131228,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131399,7 +131458,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131631,13 +131690,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (535 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (1733 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (1027 ms total) +51: [==========] 40 tests from 2 test suites ran. (3503 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.04 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 3.53 sec test 52 Start 52: Pdb2gmx3Test @@ -131737,7 +131796,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -131831,7 +131890,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -131921,7 +131980,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132013,7 +132072,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132107,7 +132166,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (347 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132201,7 +132260,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132298,7 +132357,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (60 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132391,7 +132450,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (56 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132486,7 +132545,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -132583,8 +132642,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (303 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (184 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (994 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -132662,8 +132721,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (118 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (118 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -132763,7 +132822,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (89 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (54 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -132864,7 +132923,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -132961,7 +133020,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133060,7 +133119,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133161,7 +133220,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (113 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133248,7 +133307,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (29 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133349,7 +133408,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133453,7 +133512,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (67 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133553,7 +133612,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133655,7 +133714,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (52 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133759,7 +133818,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (201 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -133849,8 +133908,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (364 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (65 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (838 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -133964,7 +134023,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (51 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -134158,7 +134217,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (47 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -134270,7 +134329,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (55 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -134464,7 +134523,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (50 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -134582,7 +134641,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (49 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -134820,7 +134879,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (57 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -134926,7 +134985,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (58 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -135077,8 +135136,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (162 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (49 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (420 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -135222,7 +135281,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (39 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -135364,7 +135423,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (37 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -135506,7 +135565,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (36 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -135648,8 +135707,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (63 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (34 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (148 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -135906,7 +135965,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (188 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (404 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -135993,7 +136052,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (48 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (112 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -136173,7 +136232,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (289 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (625 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -136260,13 +136319,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (49 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (575 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (106 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (1249 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (1480 ms total) +52: [==========] 39 tests from 6 test suites ran. (3769 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.49 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 3.79 sec test 53 Start 53: CorrelationsTest @@ -136277,26 +136336,26 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (27 ms) +53: [ OK ] AutocorrTest.EacNormal (74 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (21 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (50 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (41 ms) +53: [ OK ] AutocorrTest.EacCos (100 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (64 ms) +53: [ OK ] AutocorrTest.EacVector (148 ms) 53: [ RUN ] AutocorrTest.EacRcross 53: [ OK ] AutocorrTest.EacRcross (1 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (61 ms) +53: [ OK ] AutocorrTest.EacP0 (142 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (59 ms) +53: [ OK ] AutocorrTest.EacP1 (166 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (114 ms) +53: [ OK ] AutocorrTest.EacP2 (311 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (2 ms) +53: [ OK ] AutocorrTest.EacP3 (8 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (59 ms) -53: [----------] 10 tests from AutocorrTest (454 ms total) +53: [ OK ] AutocorrTest.EacP4 (128 ms) +53: [----------] 10 tests from AutocorrTest (1134 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 @@ -136304,22 +136363,22 @@ 53: [ RUN ] ExpfitTest.EffnEXP2 53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (9 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (6 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (27 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (1 ms) +53: [ OK ] ExpfitTest.EffnERF (2 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (1 ms) +53: [ OK ] ExpfitTest.EffnERREST (2 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (4 ms) +53: [ OK ] ExpfitTest.EffnVAC (9 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (8 ms) -53: [----------] 10 tests from ExpfitTest (28 ms total) +53: [ OK ] ExpfitTest.EffnPRES (17 ms) +53: [----------] 10 tests from ExpfitTest (82 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -136327,9 +136386,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (486 ms total) +53: [==========] 21 tests from 3 test suites ran. (1234 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 0.50 sec +53/87 Test #53: CorrelationsTest .......................... Passed 1.26 sec test 54 Start 54: AnalysisDataUnitTests @@ -136402,7 +136461,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -136421,7 +136480,7 @@ 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -136454,7 +136513,7 @@ 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -136478,7 +136537,7 @@ 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +54: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -136487,7 +136546,7 @@ 54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +54: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -136507,7 +136566,7 @@ 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +54: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest @@ -136516,12 +136575,12 @@ 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (0 ms total) +54: [----------] 3 tests from LifetimeModuleTest (1 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (14 ms total) +54: [==========] 69 tests from 14 test suites ran. (21 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.03 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.04 sec test 55 Start 55: CoordinateIOTests @@ -136542,8 +136601,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) -55: [----------] 1 test from OutputSelectorDeathTest (2 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms) +55: [----------] 1 test from OutputSelectorDeathTest (5 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -136557,7 +136616,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136603,10 +136662,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -136704,7 +136763,7 @@ 55: using another file format for your input. 55: 55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -55: [----------] 5 tests from SetAtomsTest (5 ms total) +55: [----------] 5 tests from SetAtomsTest (9 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -136797,8 +136856,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (11 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -136837,7 +136896,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -136870,7 +136929,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (4 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136892,7 +136951,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (4 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136914,7 +136973,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (4 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136936,8 +136995,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (17 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -136976,7 +137035,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -137012,7 +137071,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -137050,7 +137109,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -137112,12 +137171,12 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (7 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (45 ms total) +55: [==========] 67 tests from 20 test suites ran. (78 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.06 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.10 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -137139,7 +137198,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -137272,7 +137331,7 @@ 56: using another file format for your input. 56: 56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -56: [----------] 11 tests from AngleModuleTest (14 ms total) +56: [----------] 11 tests from AngleModuleTest (21 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -137292,7 +137351,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (31 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137301,7 +137360,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (203 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137310,7 +137369,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (49 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137319,8 +137378,8 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -56: [----------] 5 tests from ClustsizeTest (6 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +56: [----------] 5 tests from ClustsizeTest (289 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -137355,7 +137414,7 @@ 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -137363,28 +137422,28 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (9 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +56: [----------] 4 tests from ConvertTrjModuleTest (20 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -137403,7 +137462,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -137424,7 +137483,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -137441,7 +137500,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -137458,7 +137517,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -137475,7 +137534,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -137492,8 +137551,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -56: [----------] 6 tests from DistanceModuleTest (15 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +56: [----------] 6 tests from DistanceModuleTest (24 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -137501,13 +137560,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (6 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (8 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -137573,7 +137632,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (47 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (76 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -137627,8 +137686,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (47 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (95 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (79 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (156 ms total) 56: 56: [----------] 11 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -137644,7 +137703,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -137672,7 +137731,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -137698,7 +137757,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (0 ms) +56: [ OK ] MsdModuleTest.roundingFail (1 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -137738,7 +137797,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -37901 +56: Setting the LD random seed to -378077217 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137765,7 +137824,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (33 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -137804,7 +137863,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -134221891 +56: Setting the LD random seed to -402657537 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137831,7 +137890,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (15 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (29 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -137869,7 +137928,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -810289665 +56: Setting the LD random seed to 2111684590 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137896,7 +137955,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (14 ms) +56: [ OK ] MsdModuleTest.molTest (28 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -137936,7 +137995,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 2129524665 +56: Setting the LD random seed to -610322442 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137963,7 +138022,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (14 ms) +56: [ OK ] MsdModuleTest.beginFit (38 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -138003,7 +138062,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 2140093947 +56: Setting the LD random seed to -33882189 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138030,7 +138089,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (14 ms) +56: [ OK ] MsdModuleTest.endFit (30 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -138073,7 +138132,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -35340913 +56: Setting the LD random seed to -671091009 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138100,8 +138159,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) -56: [----------] 11 tests from MsdModuleTest (97 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (28 ms) +56: [----------] 11 tests from MsdModuleTest (199 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -138116,7 +138175,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -138129,7 +138188,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138142,7 +138201,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -138155,7 +138214,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138168,7 +138227,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138181,7 +138240,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138194,7 +138253,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -138207,7 +138266,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (4 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -138220,8 +138279,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -56: [----------] 9 tests from PairDistanceModuleTest (10 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (3 ms) +56: [----------] 9 tests from PairDistanceModuleTest (26 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -138236,12 +138295,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (12 ms) +56: [ OK ] RdfModuleTest.BasicTest (24 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (20 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -138254,7 +138313,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (24 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -138267,7 +138326,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (12 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -138280,8 +138339,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -56: [----------] 5 tests from RdfModuleTest (54 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (27 ms) +56: [----------] 5 tests from RdfModuleTest (109 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -138326,7 +138385,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (5 ms) +56: [ OK ] SasaModuleTest.BasicTest (11 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138369,7 +138428,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138412,7 +138471,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138455,7 +138514,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (13 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138498,8 +138557,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -56: [----------] 5 tests from SasaModuleTest (19 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (9 ms) +56: [----------] 5 tests from SasaModuleTest (47 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -138516,7 +138575,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (2 ms) +56: [ OK ] SelectModuleTest.BasicTest (7 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138531,7 +138590,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138546,7 +138605,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (8 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138561,7 +138620,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (4 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138576,7 +138635,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (4 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -138589,7 +138648,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (3 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -138602,7 +138661,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -138615,14 +138674,14 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -56: [----------] 8 tests from SelectModuleTest (11 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) +56: [----------] 8 tests from SelectModuleTest (39 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 @@ -138632,14 +138691,14 @@ 56: [ RUN ] SurfaceAreaTest.SurfacePoints42 56: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints122 -56: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100Points 56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (3 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -56: [----------] 10 tests from SurfaceAreaTest (6 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (4 ms) +56: [----------] 10 tests from SurfaceAreaTest (13 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -138655,7 +138714,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (3 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -138667,7 +138726,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -138701,7 +138760,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -56: Setting the LD random seed to -6819910 +56: Setting the LD random seed to 1559936860 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -138713,8 +138772,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (274 ms) -56: [----------] 4 tests from TopologyInformation (277 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (935 ms) +56: [----------] 4 tests from TopologyInformation (941 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -138731,7 +138790,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (5 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138746,7 +138805,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138761,7 +138820,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (8 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138776,8 +138835,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -56: [----------] 4 tests from TrajectoryModuleTest (5 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (3 ms) +56: [----------] 4 tests from TrajectoryModuleTest (20 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -138830,7 +138889,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138863,7 +138922,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138896,7 +138955,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138929,7 +138988,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138962,7 +139021,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138995,7 +139054,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139028,7 +139087,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139061,7 +139120,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139094,7 +139153,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139127,7 +139186,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (188 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139160,7 +139219,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (192 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139193,7 +139252,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139226,7 +139285,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139259,7 +139318,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139292,7 +139351,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139325,7 +139384,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139358,7 +139417,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139391,7 +139450,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139424,7 +139483,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (173 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139457,7 +139516,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (193 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139490,7 +139549,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139523,7 +139582,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139556,7 +139615,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139589,7 +139648,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139620,7 +139679,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139651,7 +139710,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139682,7 +139741,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (300 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139713,7 +139772,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139744,7 +139803,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139775,7 +139834,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (251 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139806,7 +139865,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (356 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139837,7 +139896,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (279 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139870,7 +139929,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139903,7 +139962,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139936,7 +139995,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139969,7 +140028,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140002,7 +140061,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140035,7 +140094,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140068,7 +140127,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140101,7 +140160,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140132,7 +140191,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140163,7 +140222,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140194,7 +140253,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140225,7 +140284,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140256,7 +140315,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140287,7 +140346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140318,7 +140377,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140349,7 +140408,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140380,7 +140439,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140411,7 +140470,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140442,7 +140501,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140473,7 +140532,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140504,7 +140563,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140535,7 +140594,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140566,7 +140625,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140597,7 +140656,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140630,7 +140689,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140663,7 +140722,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140696,7 +140755,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140729,7 +140788,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140762,7 +140821,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140795,7 +140854,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140828,7 +140887,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140861,7 +140920,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140894,7 +140953,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140927,7 +140986,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140960,7 +141019,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (242 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140993,7 +141052,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (175 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141026,7 +141085,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141059,7 +141118,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141092,7 +141151,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141125,7 +141184,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (179 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141156,7 +141215,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141187,7 +141246,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141218,7 +141277,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141249,7 +141308,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141280,7 +141339,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141311,7 +141370,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141342,7 +141401,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141373,7 +141432,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141406,7 +141465,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141439,7 +141498,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141472,7 +141531,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (186 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141505,7 +141564,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (116 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141538,7 +141597,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (118 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141571,7 +141630,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (227 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141604,7 +141663,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141637,7 +141696,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141670,7 +141729,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141703,7 +141762,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141736,7 +141795,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (330 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141769,7 +141828,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (167 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141802,7 +141861,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (132 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141835,7 +141894,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (130 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141868,7 +141927,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141901,7 +141960,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141934,7 +141993,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141967,7 +142026,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142000,7 +142059,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142033,7 +142092,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142066,7 +142125,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142099,7 +142158,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142132,7 +142191,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (198 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142165,7 +142224,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142198,7 +142257,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (122 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142231,7 +142290,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142264,7 +142323,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142297,7 +142356,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142330,7 +142389,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142363,7 +142422,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142396,7 +142455,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142429,7 +142488,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (293 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142462,7 +142521,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (161 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142495,7 +142554,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (203 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142528,7 +142587,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (319 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142561,7 +142620,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142594,7 +142653,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142627,7 +142686,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142660,7 +142719,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142693,7 +142752,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142726,7 +142785,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (77 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142759,7 +142818,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (147 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142792,7 +142851,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (73 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142825,7 +142884,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (72 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142858,7 +142917,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (78 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142891,7 +142950,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (163 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142924,7 +142983,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (103 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142957,7 +143016,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (401 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142990,7 +143049,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (88 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143023,7 +143082,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143056,7 +143115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143089,7 +143148,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143122,7 +143181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143155,7 +143214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143188,7 +143247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143221,7 +143280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143254,7 +143313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143287,7 +143346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (117 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143320,7 +143379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (117 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143353,7 +143412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143386,7 +143445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143419,7 +143478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143452,7 +143511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143485,7 +143544,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (163 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143518,7 +143577,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143551,7 +143610,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143584,7 +143643,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143617,7 +143676,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143650,7 +143709,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143683,7 +143742,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143716,7 +143775,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143749,7 +143808,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143782,7 +143841,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143815,7 +143874,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143848,7 +143907,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143881,7 +143940,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143914,7 +143973,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143947,7 +144006,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143980,7 +144039,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144013,8 +144072,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (18 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2452 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (30 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (9832 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -144047,7 +144106,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (56 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144078,7 +144137,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (59 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144109,7 +144168,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144140,7 +144199,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (103 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144171,7 +144230,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144202,7 +144261,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144233,7 +144292,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (61 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144264,7 +144323,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (61 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144295,7 +144354,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (87 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144326,7 +144385,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (83 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144357,7 +144416,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144388,7 +144447,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (218 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144419,7 +144478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144450,7 +144509,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144481,7 +144540,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144512,7 +144571,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144543,7 +144602,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144574,7 +144633,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144605,7 +144664,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144636,7 +144695,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144667,7 +144726,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144698,7 +144757,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144729,7 +144788,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144760,8 +144819,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (472 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (16 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (1180 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -144796,7 +144855,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144829,7 +144888,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144862,7 +144921,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144895,7 +144954,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144928,7 +144987,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144961,7 +145020,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144994,7 +145053,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145027,7 +145086,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145060,7 +145119,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145093,7 +145152,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145126,7 +145185,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145159,7 +145218,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145190,7 +145249,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145221,7 +145280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145252,7 +145311,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145283,7 +145342,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145316,7 +145375,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145349,7 +145408,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145382,7 +145441,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145415,7 +145474,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145446,7 +145505,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145477,7 +145536,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145508,7 +145567,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145539,7 +145598,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145570,7 +145629,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145601,7 +145660,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145632,7 +145691,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145663,7 +145722,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145696,7 +145755,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145729,7 +145788,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145762,7 +145821,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145795,7 +145854,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145828,7 +145887,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145861,7 +145920,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145894,7 +145953,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145927,7 +145986,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145958,7 +146017,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145989,7 +146048,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146020,7 +146079,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146051,7 +146110,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146084,7 +146143,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146117,7 +146176,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146150,7 +146209,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146183,7 +146242,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146216,7 +146275,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146249,7 +146308,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146282,7 +146341,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146315,7 +146374,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146348,7 +146407,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146381,7 +146440,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146414,7 +146473,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146447,7 +146506,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146480,7 +146539,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146513,7 +146572,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146546,7 +146605,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146579,7 +146638,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146612,7 +146671,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146645,7 +146704,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146678,7 +146737,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146711,7 +146770,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146744,7 +146803,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (84 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146777,7 +146836,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (102 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146810,7 +146869,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (152 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146843,7 +146902,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (173 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146876,7 +146935,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (78 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146909,7 +146968,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146942,7 +147001,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146975,7 +147034,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147008,7 +147067,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147041,7 +147100,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147074,7 +147133,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147107,7 +147166,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147140,7 +147199,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147173,7 +147232,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147206,7 +147265,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147239,7 +147298,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147272,7 +147331,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147305,7 +147364,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147338,7 +147397,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147371,8 +147430,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (17 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1210 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (37 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (2512 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -147405,7 +147464,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (79 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147436,7 +147495,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (79 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147467,7 +147526,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (71 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147498,7 +147557,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (72 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147529,7 +147588,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147560,7 +147619,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147591,7 +147650,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147622,7 +147681,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147653,7 +147712,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147684,7 +147743,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147715,7 +147774,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147746,8 +147805,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (236 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (19 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (501 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -147755,20 +147814,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (8 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (7 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (8 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (23 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -147777,21 +147836,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (15 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (17 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (37 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (82 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -147799,22 +147858,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (36 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (71 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (35 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (68 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (34 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (172 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (72 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (371 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -147839,7 +147898,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (13 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147869,7 +147928,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (190 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (394 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147892,7 +147951,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (13 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147922,16 +147981,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (43 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (246 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (89 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (513 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (5435 ms total) +56: [==========] 385 tests from 24 test suites ran. (16860 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 5.46 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 16.90 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -147956,8 +148015,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (4 ms) -57: [----------] 1 test from DhdlTest (4 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (10 ms) +57: [----------] 1 test from DhdlTest (10 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -147968,8 +148027,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (5 ms) -57: [----------] 1 test from OriresTest (5 ms total) +57: [ OK ] OriresTest.ExtractOrires (11 ms) +57: [----------] 1 test from OriresTest (12 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -148000,7 +148059,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (1 ms) +57: [ OK ] EnergyTest.ExtractEnergy (4 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -148029,7 +148088,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (3 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -148059,7 +148118,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -148115,7 +148174,7 @@ 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -57: [----------] 5 tests from EnergyTest (5 ms total) +57: [----------] 5 tests from EnergyTest (12 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -148141,7 +148200,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (40 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (230 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -148165,13 +148224,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (34 ms) -57: [----------] 2 tests from ViscosityTest (74 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (191 ms) +57: [----------] 2 tests from ViscosityTest (422 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (90 ms total) +57: [==========] 11 tests from 5 test suites ran. (457 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.10 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.49 sec test 58 Start 58: ToolUnitTests @@ -148211,7 +148270,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 2127916914 +58: Setting the LD random seed to -269033601 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -148239,7 +148298,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = 2127916914 +58: ld-seed = -269033601 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -151140,12 +151199,12 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (5 ms) +58: [ OK ] DumpTest.WorksWithTpr (50 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -58: [----------] 2 tests from DumpTest (6 ms total) +58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +58: [----------] 2 tests from DumpTest (51 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -151184,7 +151243,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (4 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -151218,7 +151277,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -151233,7 +151292,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -151268,7 +151327,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -151332,8 +151391,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (1 ms) -58: [----------] 7 tests from GmxMakeNdx (8 ms total) +58: [ OK ] GmxMakeNdx.Splitat (2 ms) +58: [----------] 7 tests from GmxMakeNdx (12 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -151366,7 +151425,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 2067644413 +58: Setting the LD random seed to -13632018 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151437,7 +151496,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -58: Setting the LD random seed to 2046695423 +58: Setting the LD random seed to 2013159423 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151485,7 +151544,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (254 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (602 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -151520,7 +151579,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -58: Setting the LD random seed to -473432065 +58: Setting the LD random seed to 1744763823 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151550,7 +151609,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (254 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (835 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -151586,7 +151645,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -58: Setting the LD random seed to 2145351657 +58: Setting the LD random seed to -69210245 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151615,7 +151674,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (265 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (596 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -151650,7 +151709,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) -58: Setting the LD random seed to -674371653 +58: Setting the LD random seed to -134385857 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151662,8 +151721,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (254 ms) -58: [----------] 4 tests from ConvertTprTest (1028 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (630 ms) +58: [----------] 4 tests from ConvertTprTest (2665 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -151930,7 +151989,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -151956,7 +152015,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (3 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -151969,7 +152028,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -152011,7 +152070,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -152065,7 +152124,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -152080,7 +152139,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -152108,7 +152167,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -152149,7 +152208,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -152173,7 +152232,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -152194,7 +152253,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -152217,12 +152276,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (17 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (29 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (1595 ms total) +58: [==========] 62 tests from 7 test suites ran. (3938 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 1.61 sec +58/87 Test #58: ToolUnitTests ............................. Passed 3.97 sec test 59 Start 59: FileIOTests @@ -152249,7 +152308,7 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 59: [----------] 2 tests from FileMD5Test (1 ms total) @@ -152283,7 +152342,7 @@ 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -59: [----------] 4 tests from MrcDensityMap (0 ms total) +59: [----------] 4 tests from MrcDensityMap (1 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -152368,8 +152427,8 @@ 59: 59: [----------] 1 test from FileIOXdrSerializerTest 59: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect -59: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) -59: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) +59: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (4 ms) +59: [----------] 1 test from FileIOXdrSerializerTest (4 ms total) 59: 59: [----------] 1 test from TngTest 59: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal @@ -152382,10 +152441,10 @@ 59: [ RUN ] XvgioTest.readXvgRealWorks 59: [ OK ] XvgioTest.readXvgRealWorks (0 ms) 59: [ RUN ] XvgioTest.readXvgIgnoreCommentLineWorks -59: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) +59: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (1 ms) 59: [ RUN ] XvgioTest.readXvgDeprecatedWorks 59: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -59: [----------] 4 tests from XvgioTest (0 ms total) +59: [----------] 4 tests from XvgioTest (1 ms total) 59: 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 @@ -153119,7 +153178,7 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -153133,9 +153192,9 @@ 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (6 ms total) +59: [==========] 413 tests from 15 test suites ran. (15 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.02 sec +59/87 Test #59: FileIOTests ............................... Passed 0.05 sec test 60 Start 60: SelectionUnitTests @@ -153180,7 +153239,7 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (0 ms total) +60: [----------] 15 tests from IndexBlockTest (1 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -153205,7 +153264,7 @@ 60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests 60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (1 ms total) +60: [----------] 11 tests from IndexMapTest (2 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -153218,23 +153277,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (17 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (19 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (10 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (4 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (50 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -153244,10 +153303,10 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (4 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (61 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (116 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -153276,7 +153335,7 @@ 60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (2 ms total) +60: [----------] 13 tests from PositionCalculationTest (4 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -153345,7 +153404,7 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (9 ms total) +60: [----------] 33 tests from SelectionCollectionTest (12 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -153376,7 +153435,7 @@ 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (5 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -153418,7 +153477,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -153426,15 +153485,15 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets @@ -153442,11 +153501,11 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -153482,7 +153541,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables @@ -153494,7 +153553,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis @@ -153512,14 +153571,14 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) +60: [----------] 70 tests from SelectionCollectionDataTest (56 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -153577,12 +153636,12 @@ 60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -60: [----------] 9 tests from SelectionFileOptionTest (2 ms total) +60: [----------] 9 tests from SelectionFileOptionTest (3 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (127 ms total) +60: [==========] 201 tests from 11 test suites ran. (207 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.14 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.24 sec test 61 Start 61: MdrunOutputTests @@ -153593,8 +153652,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (27 ms) -61: [----------] 1 test from MdrunTest (27 ms total) +61: [ OK ] MdrunTest.WritesHelp (129 ms) +61: [----------] 1 test from MdrunTest (129 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -153614,7 +153673,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -153627,7 +153686,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 2147403767 +61: Setting the LD random seed to -1308639305 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153648,9 +153707,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.019 0.010 199.1 +61: Time: 0.023 0.012 198.3 61: (ns/day) (hour/ns) -61: Performance: 17.917 1.339 +61: Performance: 14.623 1.641 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153665,7 +153724,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (16 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (22 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -153683,7 +153742,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -153696,7 +153755,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 1777467375 +61: Setting the LD random seed to -37759489 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153717,9 +153776,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.013 0.007 199.1 +61: Time: 0.025 0.013 198.9 61: (ns/day) (hour/ns) -61: Performance: 26.380 0.910 +61: Performance: 13.669 1.756 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153734,7 +153793,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (10 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (34 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -153752,7 +153811,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -153765,7 +153824,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -11674633 +61: Setting the LD random seed to -285267205 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153786,9 +153845,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.013 0.006 199.1 +61: Time: 0.024 0.012 198.8 61: (ns/day) (hour/ns) -61: Performance: 27.096 0.886 +61: Performance: 14.059 1.707 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153803,8 +153862,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (10 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (36 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (23 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (80 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -153826,7 +153885,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -153856,10 +153915,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.024 0.012 199.5 +61: Time: 0.023 0.012 198.8 61: (ns/day) (hour/ns) -61: Performance: 124.165 0.193 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (15 ms) +61: Performance: 126.746 0.189 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (21 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -153879,7 +153938,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -153909,11 +153968,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.018 0.009 199.6 +61: Time: 0.053 0.027 199.6 61: (ns/day) (hour/ns) -61: Performance: 159.700 0.150 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (12 ms) -61: [----------] 2 tests from Argon12/OutputFiles (28 ms total) +61: Performance: 55.118 0.435 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (32 ms) +61: [----------] 2 tests from Argon12/OutputFiles (54 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -153926,7 +153985,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -153940,7 +153999,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -62964741 +61: Setting the LD random seed to -1754595394 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153961,10 +154020,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.019 0.009 199.2 +61: Time: 0.043 0.022 199.3 61: (ns/day) (hour/ns) -61: Performance: 64.991 0.369 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (14 ms) +61: Performance: 27.750 0.865 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (35 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -153975,7 +154034,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -153989,7 +154048,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -168034305 +61: Setting the LD random seed to -445645326 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154010,10 +154069,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.012 0.006 198.9 +61: Time: 0.033 0.017 199.1 61: (ns/day) (hour/ns) -61: Performance: 97.863 0.245 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (11 ms) +61: Performance: 36.611 0.656 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (25 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154024,7 +154083,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154038,7 +154097,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1409552577 +61: Setting the LD random seed to -1682965321 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154059,11 +154118,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.012 0.006 198.9 +61: Time: 0.035 0.018 199.2 61: (ns/day) (hour/ns) -61: Performance: 97.330 0.247 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (11 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (37 ms total) +61: Performance: 34.121 0.703 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (27 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (87 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -154076,7 +154135,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154090,7 +154149,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -688193666 +61: Setting the LD random seed to -1678246547 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154111,10 +154170,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.010 0.005 198.6 +61: Time: 0.018 0.009 198.2 61: (ns/day) (hour/ns) -61: Performance: 51.490 0.466 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (10 ms) +61: Performance: 28.390 0.845 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (21 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -154133,7 +154192,7 @@ 61: There was 1 NOTE 61: 61: There was 1 WARNING -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154147,7 +154206,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -3276865 +61: Setting the LD random seed to -605536466 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154168,10 +154227,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 198.5 +61: Time: 0.024 0.012 198.5 61: (ns/day) (hour/ns) -61: Performance: 56.777 0.423 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (9 ms) +61: Performance: 21.814 1.100 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (21 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154182,7 +154241,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154196,7 +154255,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -598868001 +61: Setting the LD random seed to -843137541 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154217,16 +154276,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.011 0.006 198.8 +61: Time: 0.019 0.010 198.0 61: (ns/day) (hour/ns) -61: Performance: 45.393 0.529 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (10 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (30 ms total) +61: Performance: 26.542 0.904 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (35 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (79 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (296 ms total) +61: [==========] 12 tests from 5 test suites ran. (902 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 0.31 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 0.93 sec test 62 Start 62: MdrunModulesTests @@ -154239,7 +154298,7 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154264,18 +154323,18 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2141179391 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1099116545 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (26 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154300,22 +154359,22 @@ 62: Maximum force = 7.39548334240075e+03 on atom 2 62: Norm of force = 2.78250777177324e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -545259529 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2146672622 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (27 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (23 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps 62: @@ -154342,22 +154401,22 @@ 62: Maximum force = 7.47247842297766e+03 on atom 2 62: Norm of force = 2.77579925913607e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1589439743 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -116898 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (21 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (30 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154382,18 +154441,18 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -528405 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -270535233 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (29 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154418,23 +154477,23 @@ 62: Maximum force = 6.78276504921089e+03 on atom 2 62: Norm of force = 1.96088640980697e+03 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1075840042 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -201868002 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (17 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to 1688107956 +62: Setting the LD random seed to -1073978949 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (15 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -154449,7 +154508,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154462,7 +154521,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -1074284081 +62: Setting the LD random seed to -387282065 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -154481,10 +154540,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.013 0.006 199.1 +62: Time: 0.017 0.009 198.4 62: (ns/day) (hour/ns) -62: Performance: 40.999 0.585 -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Performance: 29.806 0.805 +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -154503,12 +154562,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.009 0.005 198.8 +62: Time: 0.014 0.007 196.9 62: (ns/day) (hour/ns) -62: Performance: 91.272 0.263 +62: Performance: 59.525 0.403 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (16 ms) -62: [----------] 9 tests from DensityFittingTest (51 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (27 ms) +62: [----------] 9 tests from DensityFittingTest (217 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -154533,7 +154592,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154549,15 +154608,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 15 % of the run time was spent in pair search, +62: NOTE: 25 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.1 +62: Time: 0.001 0.000 187.8 62: (ns/day) (hour/ns) -62: Performance: 440.861 0.054 +62: Performance: 257.744 0.093 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1233125410 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67249187 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154566,7 +154625,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (3 ms) +62: [ OK ] MimicTest.OneQuantumMol (8 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -154589,7 +154648,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154605,15 +154664,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 13 % of the run time was spent in pair search, +62: NOTE: 20 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.1 +62: Time: 0.001 0.000 187.3 62: (ns/day) (hour/ns) -62: Performance: 474.330 0.051 +62: Performance: 271.248 0.088 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1601649903 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -64233523 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154622,7 +154681,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (3 ms) +62: [ OK ] MimicTest.AllQuantumMol (7 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -154645,7 +154704,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154661,15 +154720,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 18 % of the run time was spent in pair search, +62: NOTE: 23 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.1 +62: Time: 0.001 0.000 189.0 62: (ns/day) (hour/ns) -62: Performance: 475.575 0.050 +62: Performance: 265.097 0.091 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2013956827 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1077968935 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154678,7 +154737,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (3 ms) +62: [ OK ] MimicTest.TwoQuantumMol (6 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -154701,7 +154760,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154717,15 +154776,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 20 % of the run time was spent in pair search, +62: NOTE: 18 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 192.0 +62: Time: 0.001 0.001 192.0 62: (ns/day) (hour/ns) -62: Performance: 262.030 0.092 +62: Performance: 134.517 0.178 62: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1005058527 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -950100737 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -154742,8 +154801,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (12 ms) -62: [----------] 4 tests from MimicTest (23 ms total) +62: [ OK ] MimicTest.BondCuts (26 ms) +62: [----------] 4 tests from MimicTest (48 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -154765,7 +154824,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Changing nstlist from 10 to 25, rlist from 1.077 to 1.248 62: @@ -154782,11 +154841,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 36637. +62: IMD: Listening for IMD connection on port 34573. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -573739090 +62: Setting the LD random seed to -705839873 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -154807,10 +154866,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.013 0.006 198.7 +62: Time: 0.026 0.013 198.8 62: (ns/day) (hour/ns) -62: Performance: 80.794 0.297 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (68 ms) +62: Performance: 38.978 0.616 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (136 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -154829,7 +154888,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154844,7 +154903,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 33499. +62: IMD: Listening for IMD connection on port 38253. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -154858,9 +154917,9 @@ 62: 62: Steepest Descents did not converge to Fmax < 10 in 3 steps. 62: Potential Energy = 1.19770464690297e+03 -62: Maximum force = 1.77948604657897e+04 on atom 9 -62: Norm of force = 7.87328617833981e+03 -62: Setting the LD random seed to -3171009 +62: Maximum force = 1.77948604657896e+04 on atom 9 +62: Norm of force = 7.87328617833980e+03 +62: Setting the LD random seed to -722632859 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -154869,13 +154928,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (63 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (132 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (113 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (250 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (306 ms total) +62: [==========] 15 tests from 3 test suites ran. (916 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 0.32 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.94 sec test 63 Start 63: MdrunIOTests @@ -154906,7 +154965,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1744847409 +63: Setting the LD random seed to -1074791307 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154923,7 +154982,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -154951,7 +155010,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1310786065 +63: Setting the LD random seed to -294662983 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154968,7 +155027,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -155002,7 +155061,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -304185890 +63: Setting the LD random seed to -603986369 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155019,9 +155078,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -1312257 +63: Setting the LD random seed to -34300065 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155038,7 +155097,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (7 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -155062,7 +155121,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -1219166289 +63: Setting the LD random seed to -68823578 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155079,7 +155138,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (5 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive 63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord @@ -155110,7 +155169,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1056832575 +63: Setting the LD random seed to -14161930 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155127,7 +155186,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -155153,7 +155212,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -1579199001 +63: 2 3 2 Setting the LD random seed to -87032650 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155168,17 +155227,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (5 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to -16842819 +63: Setting the LD random seed to -218409489 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -63: [----------] 9 tests from GromppTest (25 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (12 ms) +63: [----------] 9 tests from GromppTest (54 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -155192,7 +155251,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155206,7 +155265,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -100663813 +63: Setting the LD random seed to -537687815 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155227,12 +155286,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.9 +63: Time: 0.019 0.009 198.3 63: (ns/day) (hour/ns) -63: Performance: 43.196 0.556 +63: Performance: 27.715 0.866 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155267,10 +155326,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.003 198.0 +63: Time: 0.009 0.004 196.4 63: (ns/day) (hour/ns) -63: Performance: 98.119 0.245 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (15 ms) +63: Performance: 59.715 0.402 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (27 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155282,7 +155341,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 1, rlist from 1.035 to 1 63: @@ -155297,8 +155356,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -288884743 +63: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -1678442593 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155318,16 +155377,13 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 20 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.3 +63: Time: 0.017 0.009 198.5 63: (ns/day) (hour/ns) -63: Performance: 1057.929 0.023 +63: Performance: 1022.636 0.023 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 102 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155362,10 +155418,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 197.7 +63: Time: 0.013 0.007 198.1 63: (ns/day) (hour/ns) -63: Performance: 107.311 0.224 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (16 ms) +63: Performance: 38.463 0.624 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (26 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155377,7 +155433,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155391,7 +155447,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -38540329 +63: Setting the LD random seed to -424149137 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155412,12 +155468,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.6 +63: Time: 0.015 0.007 198.2 63: (ns/day) (hour/ns) -63: Performance: 64.155 0.374 +63: Performance: 34.697 0.692 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155452,12 +155508,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 199.3 +63: Time: 0.014 0.007 197.9 63: (ns/day) (hour/ns) -63: Performance: 53.050 0.452 +63: Performance: 36.112 0.665 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 6 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155492,12 +155548,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.005 199.3 +63: Time: 0.014 0.007 198.6 63: (ns/day) (hour/ns) -63: Performance: 54.675 0.439 +63: Performance: 37.213 0.645 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 8 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155532,10 +155588,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.007 0.004 198.8 +63: Time: 0.011 0.006 196.4 63: (ns/day) (hour/ns) -63: Performance: 71.289 0.337 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 46.092 0.521 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155550,14 +155606,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 28 % of the run time was spent in pair search, +63: NOTE: 27 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.000 0.000 173.0 +63: Time: 0.000 0.000 177.4 63: (ns/day) (hour/ns) -63: Performance: 671.089 0.036 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (29 ms) +63: Performance: 431.414 0.056 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (54 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155569,7 +155625,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155583,7 +155639,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -3294409 +63: Setting the LD random seed to 1852497659 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155604,12 +155660,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.6 +63: Time: 0.015 0.008 198.3 63: (ns/day) (hour/ns) -63: Performance: 62.682 0.383 +63: Performance: 34.431 0.697 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155644,10 +155700,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.6 +63: Time: 0.016 0.008 197.7 63: (ns/day) (hour/ns) -63: Performance: 107.311 0.224 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (14 ms) +63: Performance: 52.725 0.455 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (27 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155659,7 +155715,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155673,7 +155729,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1597104118 +63: Setting the LD random seed to 2080119519 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155694,9 +155750,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.6 +63: Time: 0.015 0.008 198.1 63: (ns/day) (hour/ns) -63: Performance: 61.384 0.391 +63: Performance: 33.987 0.706 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 4 63: Input file: @@ -155716,7 +155772,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (8 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (17 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155728,7 +155784,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155742,7 +155798,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -40042689 +63: Setting the LD random seed to -536887299 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155763,12 +155819,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 198.7 +63: Time: 1.141 0.570 200.0 63: (ns/day) (hour/ns) -63: Performance: 60.231 0.398 +63: Performance: 0.454 52.818 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155803,11 +155859,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 199.4 +63: Time: 1.215 0.608 200.0 63: (ns/day) (hour/ns) -63: Performance: 50.658 0.474 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (15 ms) -63: [----------] 6 tests from MdrunTerminationTest (100 ms total) +63: Performance: 0.426 56.274 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (1416 ms) +63: [----------] 6 tests from MdrunTerminationTest (1569 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -155837,7 +155893,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155869,13 +155925,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.886 0.443 200.0 63: (ns/day) (hour/ns) -63: Performance: 214.326 0.112 +63: Performance: 3.317 7.236 63: trr version: GMX_trn_file (double precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (11 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (449 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -155903,7 +155959,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155935,13 +155991,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.027 0.013 199.1 63: (ns/day) (hour/ns) -63: Performance: 213.214 0.113 +63: Performance: 109.351 0.219 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (22 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (31 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (480 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -155981,7 +156037,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156024,10 +156080,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.6 +63: Time: 0.024 0.012 198.7 63: (ns/day) (hour/ns) -63: Performance: 91.952 0.261 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 122.011 0.197 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156044,10 +156100,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.1 +63: Time: 0.020 0.010 198.6 63: (ns/day) (hour/ns) -63: Performance: 111.200 0.216 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 75.622 0.317 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156064,13 +156120,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.9 +63: Time: 0.139 0.070 199.8 63: (ns/day) (hour/ns) -63: Performance: 138.322 0.174 +63: Performance: 11.157 2.151 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (109 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -156108,7 +156164,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156151,10 +156207,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.023 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 231.453 0.104 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 127.512 0.188 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156171,10 +156227,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 120.377 0.199 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.886 0.437 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156191,13 +156247,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 133.761 0.179 +63: Performance: 56.169 0.427 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (27 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (64 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -156235,7 +156291,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156278,10 +156334,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.5 +63: Time: 0.039 0.020 199.3 63: (ns/day) (hour/ns) -63: Performance: 195.519 0.123 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 74.752 0.321 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156298,10 +156354,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.6 +63: Time: 0.025 0.013 199.2 63: (ns/day) (hour/ns) -63: Performance: 95.466 0.251 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 60.747 0.395 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156318,13 +156374,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.3 +63: Time: 0.034 0.017 199.0 63: (ns/day) (hour/ns) -63: Performance: 97.010 0.247 +63: Performance: 45.909 0.523 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -156362,7 +156418,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156405,10 +156461,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.6 +63: Time: 0.026 0.013 199.2 63: (ns/day) (hour/ns) -63: Performance: 173.187 0.139 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 113.534 0.211 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156425,10 +156481,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.5 +63: Time: 0.034 0.017 199.4 63: (ns/day) (hour/ns) -63: Performance: 108.272 0.222 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 46.078 0.521 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156445,13 +156501,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.025 0.013 198.7 63: (ns/day) (hour/ns) -63: Performance: 107.004 0.224 +63: Performance: 61.261 0.392 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (32 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (61 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -156479,7 +156535,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156521,10 +156577,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.1 +63: Time: 0.030 0.015 199.2 63: (ns/day) (hour/ns) -63: Performance: 229.899 0.104 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 97.912 0.245 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156540,10 +156596,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.1 +63: Time: 0.031 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 132.382 0.181 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 49.312 0.487 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156559,13 +156615,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 1.883 0.942 200.0 +63: Time: 0.035 0.018 199.3 63: (ns/day) (hour/ns) -63: Performance: 0.826 29.065 +63: Performance: 43.884 0.547 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (1081 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -156593,7 +156649,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -156637,10 +156693,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 1.240 0.620 200.0 +63: Time: 0.020 0.010 198.8 63: (ns/day) (hour/ns) -63: Performance: 2.369 10.131 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 143.788 0.167 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -156658,10 +156714,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.7 +63: Time: 0.022 0.011 198.9 63: (ns/day) (hour/ns) -63: Performance: 109.571 0.219 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 69.206 0.347 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -156679,13 +156735,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.7 +63: Time: 0.020 0.010 198.8 63: (ns/day) (hour/ns) -63: Performance: 102.860 0.233 +63: Performance: 76.401 0.314 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (968 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (51 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -156713,7 +156769,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156755,10 +156811,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.9 +63: Time: 0.024 0.012 199.0 63: (ns/day) (hour/ns) -63: Performance: 188.588 0.127 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 122.949 0.195 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156774,10 +156830,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.021 0.011 198.8 63: (ns/day) (hour/ns) -63: Performance: 113.815 0.211 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 72.938 0.329 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156793,13 +156849,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.5 +63: Time: 0.490 0.245 199.9 63: (ns/day) (hour/ns) -63: Performance: 111.371 0.215 +63: Performance: 3.175 7.560 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (35 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (283 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -156827,7 +156883,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156871,10 +156927,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.7 +63: Time: 0.029 0.015 199.2 63: (ns/day) (hour/ns) -63: Performance: 210.403 0.114 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 100.167 0.240 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156892,10 +156948,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.7 +63: Time: 0.025 0.013 198.8 63: (ns/day) (hour/ns) -63: Performance: 121.711 0.197 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 60.690 0.395 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156913,13 +156969,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.6 +63: Time: 0.033 0.017 199.2 63: (ns/day) (hour/ns) -63: Performance: 122.987 0.195 +63: Performance: 46.902 0.512 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (65 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -156973,7 +157029,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157020,10 +157076,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.0 +63: Time: 0.022 0.011 198.6 63: (ns/day) (hour/ns) -63: Performance: 208.072 0.115 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 132.646 0.181 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157040,10 +157096,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.026 0.013 198.9 63: (ns/day) (hour/ns) -63: Performance: 125.514 0.191 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 59.118 0.406 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157060,13 +157116,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.024 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 124.361 0.193 +63: Performance: 63.789 0.376 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (59 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -157120,7 +157176,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157167,10 +157223,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.5 +63: Time: 0.031 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 232.950 0.103 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 93.034 0.258 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157187,10 +157243,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.9 +63: Time: 0.025 0.012 198.9 63: (ns/day) (hour/ns) -63: Performance: 136.618 0.176 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 63.047 0.381 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157207,13 +157263,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.023 0.012 198.7 63: (ns/day) (hour/ns) -63: Performance: 133.302 0.180 +63: Performance: 65.911 0.364 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (27 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (66 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -157267,7 +157323,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157314,10 +157370,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.4 +63: Time: 0.028 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 210.525 0.114 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 104.571 0.230 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157334,10 +157390,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.4 +63: Time: 0.028 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 125.028 0.192 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 56.283 0.426 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157354,13 +157410,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.2 +63: Time: 0.026 0.013 198.8 63: (ns/day) (hour/ns) -63: Performance: 124.309 0.193 +63: Performance: 60.401 0.397 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (28 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (61 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -157414,7 +157470,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157461,10 +157517,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.3 +63: Time: 0.027 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 234.689 0.102 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 107.453 0.223 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157481,10 +157537,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.4 +63: Time: 0.027 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 130.669 0.184 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 56.500 0.425 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157501,13 +157557,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.2 +63: Time: 0.026 0.013 198.9 63: (ns/day) (hour/ns) -63: Performance: 124.570 0.193 +63: Performance: 59.312 0.405 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (28 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (60 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -157549,7 +157605,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157595,10 +157651,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.021 0.010 198.8 63: (ns/day) (hour/ns) -63: Performance: 251.207 0.096 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 140.189 0.171 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157614,10 +157670,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.027 0.014 198.9 63: (ns/day) (hour/ns) -63: Performance: 130.957 0.183 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 56.474 0.425 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157633,13 +157689,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.020 0.010 198.7 63: (ns/day) (hour/ns) -63: Performance: 123.616 0.194 +63: Performance: 75.590 0.318 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (27 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (56 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -157681,7 +157737,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -157729,10 +157785,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 199.0 +63: Time: 0.025 0.012 199.0 63: (ns/day) (hour/ns) -63: Performance: 257.938 0.093 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 118.352 0.203 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -157750,10 +157806,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.024 0.012 198.7 63: (ns/day) (hour/ns) -63: Performance: 119.307 0.201 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 64.241 0.374 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -157771,13 +157827,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.024 0.012 199.1 63: (ns/day) (hour/ns) -63: Performance: 115.443 0.208 +63: Performance: 65.388 0.367 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (31 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (62 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -157819,7 +157875,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157865,10 +157921,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.2 +63: Time: 0.025 0.013 199.1 63: (ns/day) (hour/ns) -63: Performance: 241.478 0.099 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 115.171 0.208 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157884,10 +157940,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.1 +63: Time: 0.032 0.016 199.2 63: (ns/day) (hour/ns) -63: Performance: 131.464 0.183 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 49.018 0.490 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157903,13 +157959,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.2 +63: Time: 0.040 0.020 199.3 63: (ns/day) (hour/ns) -63: Performance: 125.048 0.192 +63: Performance: 38.406 0.625 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (27 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (70 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -157951,7 +158007,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -157999,10 +158055,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.3 +63: Time: 0.021 0.011 198.8 63: (ns/day) (hour/ns) -63: Performance: 196.016 0.122 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 137.280 0.175 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -158020,10 +158076,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 199.1 +63: Time: 0.024 0.012 199.0 63: (ns/day) (hour/ns) -63: Performance: 135.393 0.177 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 63.387 0.379 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -158041,13 +158097,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 199.0 +63: Time: 0.682 0.341 199.9 63: (ns/day) (hour/ns) -63: Performance: 143.748 0.167 +63: Performance: 2.281 10.522 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (28 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (384 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -158125,7 +158181,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158194,10 +158250,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.0 +63: Time: 0.030 0.015 198.4 63: (ns/day) (hour/ns) -63: Performance: 169.438 0.142 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 96.010 0.250 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158216,10 +158272,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.9 +63: Time: 0.048 0.024 199.2 63: (ns/day) (hour/ns) -63: Performance: 104.378 0.230 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.982 0.750 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158238,13 +158294,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.6 +63: Time: 0.033 0.017 198.7 63: (ns/day) (hour/ns) -63: Performance: 113.542 0.211 +63: Performance: 46.662 0.514 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (50 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (113 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -158322,7 +158378,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158391,10 +158447,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.027 0.013 198.5 63: (ns/day) (hour/ns) -63: Performance: 202.518 0.119 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 109.221 0.220 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158413,10 +158469,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.7 +63: Time: 0.035 0.018 198.9 63: (ns/day) (hour/ns) -63: Performance: 123.270 0.195 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.714 0.549 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158435,13 +158491,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.033 0.017 198.9 63: (ns/day) (hour/ns) -63: Performance: 109.741 0.219 +63: Performance: 46.429 0.517 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (44 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (107 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -158519,7 +158575,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158588,10 +158644,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.9 +63: Time: 0.087 0.043 199.5 63: (ns/day) (hour/ns) -63: Performance: 197.531 0.121 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.778 0.711 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158610,10 +158666,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.9 +63: Time: 0.032 0.016 198.8 63: (ns/day) (hour/ns) -63: Performance: 98.377 0.244 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 47.662 0.504 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158632,13 +158688,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.033 0.017 199.0 63: (ns/day) (hour/ns) -63: Performance: 108.898 0.220 +63: Performance: 46.726 0.514 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (153 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -158716,7 +158772,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158785,10 +158841,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.0 +63: Time: 0.031 0.015 198.3 63: (ns/day) (hour/ns) -63: Performance: 169.882 0.141 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 95.065 0.252 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158807,10 +158863,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.296 0.148 199.9 63: (ns/day) (hour/ns) -63: Performance: 107.477 0.223 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 5.252 4.569 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158829,13 +158885,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.3 +63: Time: 0.137 0.069 199.7 63: (ns/day) (hour/ns) -63: Performance: 101.500 0.236 +63: Performance: 11.342 2.116 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (47 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (284 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -158901,7 +158957,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -158969,10 +159025,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.057 0.028 199.4 63: (ns/day) (hour/ns) -63: Performance: 180.636 0.133 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 51.665 0.465 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -158990,10 +159046,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.024 0.012 198.4 63: (ns/day) (hour/ns) -63: Performance: 97.984 0.245 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 63.212 0.380 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159011,13 +159067,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.7 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 107.427 0.223 +63: Performance: 41.123 0.584 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (72 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (164 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -159083,7 +159139,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -159153,10 +159209,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.072 0.036 199.5 63: (ns/day) (hour/ns) -63: Performance: 178.760 0.134 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.965 0.586 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -159176,10 +159232,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.049 0.024 199.2 63: (ns/day) (hour/ns) -63: Performance: 110.432 0.217 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.768 0.755 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 63: @@ -159199,13 +159255,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.032 0.016 198.9 63: (ns/day) (hour/ns) -63: Performance: 107.957 0.222 +63: Performance: 47.763 0.502 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (152 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (340 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -159271,7 +159327,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159339,10 +159395,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.0 +63: Time: 0.152 0.076 199.7 63: (ns/day) (hour/ns) -63: Performance: 168.982 0.142 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 19.277 1.245 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159360,10 +159416,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.043 0.022 198.9 63: (ns/day) (hour/ns) -63: Performance: 107.438 0.223 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 35.594 0.674 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159381,13 +159437,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.1 +63: Time: 0.027 0.014 198.8 63: (ns/day) (hour/ns) -63: Performance: 90.344 0.266 +63: Performance: 57.181 0.420 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (69 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (209 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -159453,7 +159509,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -159523,10 +159579,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.8 +63: Time: 0.032 0.016 198.6 63: (ns/day) (hour/ns) -63: Performance: 190.795 0.126 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 91.004 0.264 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -159546,10 +159602,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.022 0.011 198.6 63: (ns/day) (hour/ns) -63: Performance: 110.728 0.217 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 69.212 0.347 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -159569,14 +159625,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.5 +63: Time: 0.020 0.010 198.4 63: (ns/day) (hour/ns) -63: Performance: 107.896 0.222 +63: Performance: 76.178 0.315 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (97 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3060 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (171 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3141 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -159632,7 +159688,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159691,10 +159747,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 198.7 +63: Time: 0.035 0.018 198.3 63: (ns/day) (hour/ns) -63: Performance: 148.667 0.161 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 82.451 0.291 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159711,10 +159767,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.3 +63: Time: 0.042 0.021 198.4 63: (ns/day) (hour/ns) -63: Performance: 90.537 0.265 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 36.665 0.655 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159731,13 +159787,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.9 +63: Time: 0.035 0.018 198.4 63: (ns/day) (hour/ns) -63: Performance: 89.114 0.269 +63: Performance: 44.353 0.541 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (49 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (118 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -159791,7 +159847,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159850,10 +159906,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 198.8 +63: Time: 0.040 0.020 198.9 63: (ns/day) (hour/ns) -63: Performance: 163.741 0.147 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 73.021 0.329 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159870,10 +159926,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 198.4 +63: Time: 0.049 0.025 198.3 63: (ns/day) (hour/ns) -63: Performance: 86.427 0.278 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.670 0.758 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159890,13 +159946,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 198.8 +63: Time: 0.078 0.039 199.4 63: (ns/day) (hour/ns) -63: Performance: 86.908 0.276 +63: Performance: 19.976 1.201 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (48 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (135 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -159950,7 +160006,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160009,10 +160065,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.052 0.026 199.5 63: (ns/day) (hour/ns) -63: Performance: 121.506 0.198 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 56.383 0.426 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160029,10 +160085,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.6 +63: Time: 0.056 0.028 199.5 63: (ns/day) (hour/ns) -63: Performance: 80.505 0.298 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.815 0.863 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160049,13 +160105,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.2 +63: Time: 0.043 0.021 199.0 63: (ns/day) (hour/ns) -63: Performance: 53.868 0.446 +63: Performance: 36.252 0.662 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (58 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (128 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -160109,7 +160165,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160168,10 +160224,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.6 +63: Time: 0.057 0.029 199.5 63: (ns/day) (hour/ns) -63: Performance: 128.850 0.186 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 51.400 0.467 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160188,10 +160244,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.6 +63: Time: 0.043 0.021 199.4 63: (ns/day) (hour/ns) -63: Performance: 70.220 0.342 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 36.350 0.660 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160208,13 +160264,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.040 0.020 198.8 63: (ns/day) (hour/ns) -63: Performance: 65.088 0.369 +63: Performance: 38.832 0.618 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (56 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (121 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -160256,7 +160312,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160314,10 +160370,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.2 +63: Time: 0.035 0.018 199.0 63: (ns/day) (hour/ns) -63: Performance: 83.299 0.288 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 83.679 0.287 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160333,10 +160389,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.3 +63: Time: 0.117 0.059 199.4 63: (ns/day) (hour/ns) -63: Performance: 42.741 0.562 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.206 1.817 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160352,13 +160408,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.9 +63: Time: 0.069 0.035 199.4 63: (ns/day) (hour/ns) -63: Performance: 94.465 0.254 +63: Performance: 22.480 1.068 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (80 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (192 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -160400,7 +160456,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -160460,10 +160516,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 198.9 +63: Time: 0.039 0.019 199.0 63: (ns/day) (hour/ns) -63: Performance: 157.070 0.153 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 75.627 0.317 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -160481,10 +160537,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.2 +63: Time: 0.036 0.018 198.5 63: (ns/day) (hour/ns) -63: Performance: 90.549 0.265 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.317 0.554 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -160502,13 +160558,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.0 +63: Time: 0.037 0.018 199.0 63: (ns/day) (hour/ns) -63: Performance: 90.451 0.265 +63: Performance: 42.166 0.569 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (141 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (284 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -160550,7 +160606,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160608,10 +160664,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 199.1 +63: Time: 0.044 0.022 199.0 63: (ns/day) (hour/ns) -63: Performance: 140.605 0.171 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 66.277 0.362 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160627,10 +160683,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.2 +63: Time: 0.048 0.024 198.8 63: (ns/day) (hour/ns) -63: Performance: 95.572 0.251 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.960 0.751 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160646,13 +160702,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 198.5 +63: Time: 0.039 0.021 189.5 63: (ns/day) (hour/ns) -63: Performance: 92.422 0.260 +63: Performance: 37.744 0.636 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (60 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (141 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -160694,7 +160750,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -160754,10 +160810,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 198.9 +63: Time: 0.124 0.062 199.6 63: (ns/day) (hour/ns) -63: Performance: 157.122 0.153 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.644 1.015 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -160775,10 +160831,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 198.4 +63: Time: 0.038 0.020 191.9 63: (ns/day) (hour/ns) -63: Performance: 85.261 0.281 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 38.756 0.619 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -160796,14 +160852,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.5 +63: Time: 0.046 0.023 198.7 63: (ns/day) (hour/ns) -63: Performance: 95.457 0.251 +63: Performance: 33.275 0.721 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (61 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (557 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (187 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1309 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -160833,7 +160889,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160875,10 +160931,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.4 +63: Time: 1.323 0.662 200.0 63: (ns/day) (hour/ns) -63: Performance: 238.986 0.100 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 2.220 10.809 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160894,10 +160950,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.039 0.020 199.3 63: (ns/day) (hour/ns) -63: Performance: 123.452 0.194 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.812 0.603 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160913,13 +160969,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.037 0.019 199.2 63: (ns/day) (hour/ns) -63: Performance: 125.849 0.191 +63: Performance: 41.329 0.581 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (29 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (809 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -160947,7 +161003,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160991,10 +161047,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.8 +63: Time: 0.035 0.018 199.2 63: (ns/day) (hour/ns) -63: Performance: 194.432 0.123 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 82.770 0.290 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161012,10 +161068,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 199.0 +63: Time: 0.037 0.018 199.3 63: (ns/day) (hour/ns) -63: Performance: 125.601 0.191 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.172 0.569 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161033,13 +161089,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.4 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 79.679 0.301 +63: Performance: 55.015 0.436 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (77 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -161077,7 +161133,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161119,10 +161175,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 198.6 +63: Time: 0.025 0.013 198.7 63: (ns/day) (hour/ns) -63: Performance: 218.090 0.110 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 116.532 0.206 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161138,10 +161194,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 0.028 0.014 198.9 63: (ns/day) (hour/ns) -63: Performance: 118.946 0.202 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.525 0.440 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161157,13 +161213,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.6 +63: Time: 0.054 0.027 199.3 63: (ns/day) (hour/ns) -63: Performance: 133.160 0.180 +63: Performance: 28.606 0.839 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (73 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -161201,7 +161257,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161245,10 +161301,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.084 0.042 199.7 63: (ns/day) (hour/ns) -63: Performance: 204.487 0.117 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.887 0.688 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161266,10 +161322,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.9 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 133.668 0.180 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 55.868 0.430 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161287,13 +161343,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.021 0.011 198.7 63: (ns/day) (hour/ns) -63: Performance: 122.769 0.195 +63: Performance: 73.047 0.329 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (92 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -161321,7 +161377,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161363,10 +161419,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.4 +63: Time: 0.030 0.015 199.3 63: (ns/day) (hour/ns) -63: Performance: 163.134 0.147 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 96.953 0.248 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161382,10 +161438,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.039 0.019 199.4 63: (ns/day) (hour/ns) -63: Performance: 96.292 0.249 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.130 0.598 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161401,13 +161457,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.2 +63: Time: 0.033 0.017 198.6 63: (ns/day) (hour/ns) -63: Performance: 88.920 0.270 +63: Performance: 46.530 0.516 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (75 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -161435,7 +161491,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161479,10 +161535,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.5 +63: Time: 0.529 0.264 199.9 63: (ns/day) (hour/ns) -63: Performance: 162.536 0.148 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 5.557 4.319 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161500,10 +161556,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.037 0.019 199.3 63: (ns/day) (hour/ns) -63: Performance: 94.165 0.255 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.762 0.575 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161521,13 +161577,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.034 0.017 198.0 63: (ns/day) (hour/ns) -63: Performance: 99.336 0.242 +63: Performance: 44.864 0.535 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (36 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (325 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -161555,7 +161611,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161597,10 +161653,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.4 +63: Time: 0.038 0.019 199.0 63: (ns/day) (hour/ns) -63: Performance: 177.493 0.135 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 77.954 0.308 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161616,10 +161672,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.045 0.022 199.4 63: (ns/day) (hour/ns) -63: Performance: 99.481 0.241 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.611 0.693 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161635,13 +161691,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.9 +63: Time: 0.046 0.023 198.8 63: (ns/day) (hour/ns) -63: Performance: 106.196 0.226 +63: Performance: 33.433 0.718 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (103 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -161669,7 +161725,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161713,10 +161769,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.3 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 176.962 0.136 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 76.760 0.313 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161734,10 +161790,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.4 +63: Time: 0.027 0.014 199.1 63: (ns/day) (hour/ns) -63: Performance: 102.958 0.233 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 56.533 0.425 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161755,14 +161811,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.9 +63: Time: 0.049 0.025 198.6 63: (ns/day) (hour/ns) -63: Performance: 100.468 0.239 +63: Performance: 31.290 0.767 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (265 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (92 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1649 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -161802,7 +161858,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161845,10 +161901,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.7 +63: Time: 0.026 0.013 198.7 63: (ns/day) (hour/ns) -63: Performance: 212.720 0.113 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 110.710 0.217 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161865,10 +161921,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 0.033 0.017 198.9 63: (ns/day) (hour/ns) -63: Performance: 117.948 0.203 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 46.414 0.517 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161885,13 +161941,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 198.9 +63: Time: 0.036 0.018 199.1 63: (ns/day) (hour/ns) -63: Performance: 117.714 0.204 +63: Performance: 42.429 0.566 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (74 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -161929,7 +161985,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161972,10 +162028,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.4 +63: Time: 1.979 0.990 200.0 63: (ns/day) (hour/ns) -63: Performance: 164.673 0.146 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 1.484 16.169 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161992,10 +162048,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.6 +63: Time: 2.518 1.259 200.0 63: (ns/day) (hour/ns) -63: Performance: 100.055 0.240 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 0.618 38.860 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162012,14 +162068,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.9 +63: Time: 4.265 2.132 200.0 63: (ns/day) (hour/ns) -63: Performance: 101.402 0.237 +63: Performance: 0.365 65.814 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (66 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (4540 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (4615 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162049,7 +162105,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162091,10 +162147,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 1.340 0.670 200.0 63: (ns/day) (hour/ns) -63: Performance: 224.095 0.107 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 2.192 10.949 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162110,10 +162166,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.036 0.018 199.1 63: (ns/day) (hour/ns) -63: Performance: 123.057 0.195 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.305 0.554 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162129,13 +162185,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.2 +63: Time: 0.027 0.014 198.8 63: (ns/day) (hour/ns) -63: Performance: 97.975 0.245 +63: Performance: 57.169 0.420 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1047 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -162163,7 +162219,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162205,10 +162261,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.9 +63: Time: 0.030 0.015 199.0 63: (ns/day) (hour/ns) -63: Performance: 260.678 0.092 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 96.553 0.249 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162224,10 +162280,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 0.023 0.012 198.7 63: (ns/day) (hour/ns) -63: Performance: 119.539 0.201 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 65.830 0.365 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162243,13 +162299,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.028 0.014 198.8 63: (ns/day) (hour/ns) -63: Performance: 123.757 0.194 +63: Performance: 55.146 0.435 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (27 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (72 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -162287,7 +162343,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162329,10 +162385,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.2 +63: Time: 0.029 0.015 199.0 63: (ns/day) (hour/ns) -63: Performance: 261.941 0.092 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 99.833 0.240 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162348,10 +162404,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.9 +63: Time: 0.026 0.013 198.8 63: (ns/day) (hour/ns) -63: Performance: 126.038 0.190 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 58.827 0.408 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162367,13 +162423,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 114.651 0.209 +63: Performance: 54.737 0.438 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (70 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -162411,7 +162467,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162453,10 +162509,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.3 +63: Time: 0.027 0.014 198.9 63: (ns/day) (hour/ns) -63: Performance: 213.754 0.112 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 108.562 0.221 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162472,10 +162528,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.1 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 111.806 0.215 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 55.997 0.429 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162491,13 +162547,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.0 +63: Time: 0.026 0.013 198.7 63: (ns/day) (hour/ns) -63: Performance: 119.438 0.201 +63: Performance: 58.435 0.411 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (68 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -162525,7 +162581,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162567,10 +162623,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.4 +63: Time: 0.037 0.019 199.4 63: (ns/day) (hour/ns) -63: Performance: 166.755 0.144 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 79.339 0.302 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162586,10 +162642,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.047 0.023 199.5 63: (ns/day) (hour/ns) -63: Performance: 99.728 0.241 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.116 0.725 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162605,13 +162661,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.2 +63: Time: 0.040 0.020 199.0 63: (ns/day) (hour/ns) -63: Performance: 84.576 0.284 +63: Performance: 38.551 0.623 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (90 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -162639,7 +162695,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162681,10 +162737,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.4 +63: Time: 0.030 0.015 199.3 63: (ns/day) (hour/ns) -63: Performance: 184.797 0.130 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 96.183 0.250 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162700,10 +162756,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.033 0.017 199.2 63: (ns/day) (hour/ns) -63: Performance: 94.347 0.254 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 46.298 0.518 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162719,13 +162775,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.1 +63: Time: 0.030 0.015 198.7 63: (ns/day) (hour/ns) -63: Performance: 99.263 0.242 +63: Performance: 51.000 0.471 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (34 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (71 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -162755,7 +162811,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162797,10 +162853,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.6 +63: Time: 0.028 0.014 199.1 63: (ns/day) (hour/ns) -63: Performance: 166.525 0.144 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 104.767 0.229 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162816,10 +162872,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.035 0.017 199.3 63: (ns/day) (hour/ns) -63: Performance: 96.263 0.249 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 44.628 0.538 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162835,14 +162891,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.1 +63: Time: 0.031 0.015 198.6 63: (ns/day) (hour/ns) -63: Performance: 93.894 0.256 +63: Performance: 50.566 0.475 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (224 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (70 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1492 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162872,7 +162928,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162914,10 +162970,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.4 +63: Time: 0.067 0.033 199.6 63: (ns/day) (hour/ns) -63: Performance: 157.830 0.152 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.994 0.546 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162933,10 +162989,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.5 +63: Time: 0.031 0.015 199.0 63: (ns/day) (hour/ns) -63: Performance: 82.676 0.290 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 50.688 0.473 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162952,14 +163008,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.0 +63: Time: 0.034 0.017 198.6 63: (ns/day) (hour/ns) -63: Performance: 91.078 0.264 +63: Performance: 45.685 0.525 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (37 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (95 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (95 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163013,7 +163069,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163060,10 +163116,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.2 +63: Time: 0.048 0.024 199.2 63: (ns/day) (hour/ns) -63: Performance: 135.261 0.177 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 60.555 0.396 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163080,10 +163136,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.039 0.019 198.8 63: (ns/day) (hour/ns) -63: Performance: 84.202 0.285 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.945 0.601 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163100,13 +163156,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.2 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 77.993 0.308 +63: Performance: 40.346 0.595 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (40 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (92 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163158,7 +163214,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163205,10 +163261,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.5 +63: Time: 0.048 0.024 199.3 63: (ns/day) (hour/ns) -63: Performance: 122.239 0.196 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 60.758 0.395 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163225,10 +163281,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.4 +63: Time: 0.046 0.023 196.4 63: (ns/day) (hour/ns) -63: Performance: 72.803 0.330 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.263 0.722 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163245,18 +163301,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.3 +63: Time: 0.044 0.022 198.9 63: (ns/day) (hour/ns) -63: Performance: 67.541 0.355 +63: Performance: 34.896 0.688 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (45 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (86 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (98 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (191 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -151011377 +63: Setting the AWH bias MC random seed to -676611084 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163287,7 +163343,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -449118289 +63: Setting the AWH bias MC random seed to -805476513 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163318,7 +163374,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163368,10 +163424,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.0 +63: Time: 0.059 0.030 198.9 63: (ns/day) (hour/ns) -63: Performance: 108.473 0.221 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 49.513 0.485 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163387,10 +163443,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.4 +63: Time: 0.064 0.032 198.5 63: (ns/day) (hour/ns) -63: Performance: 64.779 0.370 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.120 0.995 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163406,15 +163462,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 198.9 +63: Time: 0.077 0.039 198.9 63: (ns/day) (hour/ns) -63: Performance: 61.890 0.388 +63: Performance: 20.056 1.197 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (182 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to -564274407 +63: Setting the AWH bias MC random seed to -33595393 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163445,7 +163501,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -1216537221 +63: Setting the AWH bias MC random seed to -1883791425 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163476,7 +163532,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163526,10 +163582,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 198.8 +63: Time: 0.095 0.048 199.2 63: (ns/day) (hour/ns) -63: Performance: 125.264 0.192 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 30.727 0.781 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163545,10 +163601,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 198.3 +63: Time: 0.045 0.023 198.3 63: (ns/day) (hour/ns) -63: Performance: 68.389 0.351 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.156 0.703 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163564,14 +163620,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 198.1 +63: Time: 0.057 0.029 198.7 63: (ns/day) (hour/ns) -63: Performance: 72.186 0.332 +63: Performance: 26.983 0.889 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (67 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (139 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (176 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (358 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163607,7 +163663,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163665,10 +163721,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.6 +63: Time: 0.082 0.041 199.6 63: (ns/day) (hour/ns) -63: Performance: 107.869 0.222 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 35.577 0.675 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163684,10 +163740,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.063 0.031 199.5 63: (ns/day) (hour/ns) -63: Performance: 64.793 0.370 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.733 0.970 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163703,14 +163759,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.0 +63: Time: 0.234 0.117 199.6 63: (ns/day) (hour/ns) -63: Performance: 64.253 0.374 +63: Performance: 6.625 3.623 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (72 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (274 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (274 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -163729,7 +163785,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163742,7 +163798,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2144317367 +63: Setting the LD random seed to -58786955 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163767,11 +163823,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.005 197.6 +63: Time: 0.097 0.049 199.5 63: (ns/day) (hour/ns) -63: Performance: 36.944 0.650 +63: Performance: 3.551 6.759 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (9 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (62 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -163788,7 +163844,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163801,7 +163857,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -201371705 +63: Setting the LD random seed to -2625585 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163826,11 +163882,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.005 198.7 +63: Time: 0.065 0.032 199.5 63: (ns/day) (hour/ns) -63: Performance: 37.522 0.640 +63: Performance: 5.319 4.512 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (50 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -163853,7 +163909,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163866,7 +163922,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -42532872 +63: Setting the LD random seed to -1242186889 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163891,17 +163947,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.005 197.7 +63: Time: 0.022 0.011 198.0 63: (ns/day) (hour/ns) -63: Performance: 37.377 0.642 +63: Performance: 15.873 1.512 63: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (9 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (28 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (25 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (138 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (5180 ms total) +63: [==========] 76 tests from 13 test suites ran. (16511 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 5.19 sec +63/87 Test #63: MdrunIOTests .............................. Passed 16.53 sec test 64 Start 64: MdrunTestsOneRank @@ -163933,7 +163989,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Update groups can not be used for this system because there are three or more consecutively coupled constraints 64: @@ -163953,7 +164009,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to 2130688957 +64: Setting the LD random seed to 802144187 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -163995,14 +164051,14 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 34 % of the run time was spent in pair search, +64: NOTE: 35 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.303 0.152 199.9 +64: Time: 0.555 0.278 199.9 64: (ns/day) (hour/ns) -64: Performance: 8.544 2.809 -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Performance: 4.665 5.144 +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -164027,15 +164083,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 20 % of the run time was spent in pair search, +64: NOTE: 22 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.219 0.110 199.9 +64: Time: 0.395 0.197 199.9 64: (ns/day) (hour/ns) -64: Performance: 11.832 2.028 -64: [ OK ] CompelTest.SwapCanRun (651 ms) -64: [----------] 1 test from CompelTest (651 ms total) +64: Performance: 6.565 3.656 +64: [ OK ] CompelTest.SwapCanRun (1187 ms) +64: [----------] 1 test from CompelTest (1187 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -164062,7 +164118,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164078,21 +164134,18 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 185.9 +64: Time: 0.003 0.002 197.5 64: (ns/day) (hour/ns) -64: Performance: 277.479 0.086 -64: Setting the LD random seed to 1835660660 +64: Performance: 55.403 0.433 +64: Setting the LD random seed to -1552745097 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -164117,7 +164170,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164133,21 +164186,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.2 +64: Time: 0.001 0.000 187.1 64: (ns/day) (hour/ns) -64: Performance: 344.148 0.070 -64: Setting the LD random seed to 503267293 +64: Performance: 268.237 0.089 +64: Setting the LD random seed to -944910661 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (14 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -164172,7 +164225,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164188,21 +164241,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 180.2 +64: Time: 0.001 0.000 188.5 64: (ns/day) (hour/ns) -64: Performance: 348.115 0.069 -64: Setting the LD random seed to 1036909371 +64: Performance: 298.016 0.081 +64: Setting the LD random seed to -574637569 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -164227,7 +164280,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164243,21 +164296,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 10 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.0 +64: Time: 0.001 0.000 193.1 64: (ns/day) (hour/ns) -64: Performance: 375.531 0.064 -64: Setting the LD random seed to -33826657 +64: Performance: 202.225 0.119 +64: Setting the LD random seed to -270860427 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -164282,7 +164335,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164298,21 +164351,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.6 +64: Time: 0.001 0.000 188.4 64: (ns/day) (hour/ns) -64: Performance: 352.861 0.068 -64: Setting the LD random seed to -67519237 +64: Performance: 279.189 0.086 +64: Setting the LD random seed to 2113380253 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -164337,7 +164390,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164353,22 +164406,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 17 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 183.7 +64: Time: 0.001 0.000 188.6 64: (ns/day) (hour/ns) -64: Performance: 384.700 0.062 -64: Setting the LD random seed to -44041251 +64: Performance: 286.246 0.084 +64: Setting the LD random seed to 2144520127 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -64: [----------] 6 tests from BondedInteractionsTest (27 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) +64: [----------] 6 tests from BondedInteractionsTest (57 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -164390,7 +164443,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164404,26 +164457,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 26 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 170.6 +64: Time: 0.001 0.001 173.5 64: (ns/day) (hour/ns) -64: Performance: 759.723 0.032 +64: Performance: 297.161 0.081 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -891552515 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1142178369 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -9453652 +64: Setting gen_seed to -816973034 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (8 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -164439,7 +164492,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164452,7 +164505,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to 2011687407 +64: Setting the LD random seed to -943137153 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -164471,12 +164524,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.058 0.029 199.6 +64: Time: 0.126 0.063 199.7 64: (ns/day) (hour/ns) -64: Performance: 125.213 0.192 +64: Performance: 57.349 0.418 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (303 ms) -64: [----------] 2 tests from BoxDeformationTest (308 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (574 ms) +64: [----------] 2 tests from BoxDeformationTest (583 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -164502,7 +164555,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164515,7 +164568,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -605172225 +64: Setting the LD random seed to 2138828790 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164536,9 +164589,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 198.5 +64: Time: 0.030 0.015 198.3 64: (ns/day) (hour/ns) -64: Performance: 47.589 0.504 +64: Performance: 28.795 0.833 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164561,7 +164614,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164574,7 +164627,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -71319825 +64: Setting the LD random seed to -201498834 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164595,9 +164648,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 198.9 +64: Time: 0.053 0.026 198.8 64: (ns/day) (hour/ns) -64: Performance: 46.720 0.514 +64: Performance: 16.349 1.468 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -164605,7 +164658,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (308 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (399 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -164629,7 +164682,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164642,7 +164695,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -403320836 +64: Setting the LD random seed to -1226949713 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164663,9 +164716,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 198.8 +64: Time: 0.044 0.022 198.9 64: (ns/day) (hour/ns) -64: Performance: 50.065 0.479 +64: Performance: 19.324 1.242 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164688,7 +164741,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -164703,7 +164756,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -269512901 +64: Setting the LD random seed to -537010305 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164724,17 +164777,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 198.9 +64: Time: 0.063 0.032 199.0 64: (ns/day) (hour/ns) -64: Performance: 49.633 0.484 +64: Performance: 13.596 1.765 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (39 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (348 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (124 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (524 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -164753,7 +164806,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164766,7 +164819,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -8454597 +64: Setting the LD random seed to 1405016895 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -164781,9 +164834,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.028 0.014 199.3 +64: Time: 0.056 0.028 199.1 64: (ns/day) (hour/ns) -64: Performance: 30.534 0.786 +64: Performance: 15.224 1.576 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164799,7 +164852,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -164814,7 +164867,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1746802689 +64: Setting the LD random seed to 829700895 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -164829,17 +164882,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 199.2 +64: Time: 0.041 0.021 198.7 64: (ns/day) (hour/ns) -64: Performance: 38.260 0.627 +64: Performance: 20.781 1.155 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (34 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (34 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (76 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (76 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -164883,7 +164936,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164917,12 +164970,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 199.0 +64: Time: 0.329 0.165 199.8 64: (ns/day) (hour/ns) -64: Performance: 85.181 0.282 +64: Performance: 4.723 5.081 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (195 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -164963,7 +165016,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164997,12 +165050,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.021 0.011 199.2 +64: Time: 0.087 0.044 199.4 64: (ns/day) (hour/ns) -64: Performance: 72.940 0.329 +64: Performance: 17.817 1.347 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (66 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -165044,7 +165097,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165078,12 +165131,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.008 198.8 +64: Time: 0.030 0.015 198.4 64: (ns/day) (hour/ns) -64: Performance: 101.465 0.237 +64: Performance: 51.367 0.467 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (36 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -165125,7 +165178,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165159,12 +165212,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.021 0.010 199.2 +64: Time: 0.030 0.015 198.6 64: (ns/day) (hour/ns) -64: Performance: 74.663 0.321 +64: Performance: 51.055 0.470 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (37 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -165205,7 +165258,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165239,12 +165292,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 198.8 +64: Time: 0.033 0.017 198.3 64: (ns/day) (hour/ns) -64: Performance: 106.742 0.225 +64: Performance: 46.241 0.519 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (41 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -165284,7 +165337,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -165319,12 +165372,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.027 0.014 199.4 +64: Time: 0.032 0.016 197.8 64: (ns/day) (hour/ns) -64: Performance: 57.473 0.418 +64: Performance: 48.526 0.495 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (49 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -165360,7 +165413,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -165395,12 +165448,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.008 198.8 +64: Time: 0.041 0.021 198.7 64: (ns/day) (hour/ns) -64: Performance: 103.075 0.233 +64: Performance: 37.856 0.634 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (59 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -165436,7 +165489,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -165471,12 +165524,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 198.9 +64: Time: 0.033 0.017 198.9 64: (ns/day) (hour/ns) -64: Performance: 107.804 0.223 +64: Performance: 46.337 0.518 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (46 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -165512,7 +165565,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -165547,12 +165600,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 199.2 +64: Time: 0.030 0.015 198.6 64: (ns/day) (hour/ns) -64: Performance: 84.353 0.285 +64: Performance: 52.312 0.459 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (40 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (88 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -165588,7 +165641,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -165623,12 +165676,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.008 198.9 +64: Time: 0.025 0.013 198.2 64: (ns/day) (hour/ns) -64: Performance: 100.409 0.239 +64: Performance: 61.540 0.390 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (40 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (77 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -165664,7 +165717,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -165699,13 +165752,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.021 0.010 199.2 +64: Time: 0.029 0.015 198.4 64: (ns/day) (hour/ns) -64: Performance: 75.151 0.319 +64: Performance: 53.523 0.448 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (42 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (281 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (81 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (781 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -165733,7 +165786,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165752,7 +165805,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -560745508 +64: Setting gen_seed to -411435281 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165761,11 +165814,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 198.9 +64: Time: 0.027 0.014 198.6 64: (ns/day) (hour/ns) -64: Performance: 178.492 0.134 +64: Performance: 112.446 0.213 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (12 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (23 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -165790,7 +165843,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -165809,7 +165862,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -603986481 +64: Setting gen_seed to 2071772595 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165818,11 +165871,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.013 0.007 199.0 +64: Time: 0.042 0.021 199.0 64: (ns/day) (hour/ns) -64: Performance: 231.591 0.104 +64: Performance: 74.190 0.323 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (30 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -165848,7 +165901,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165867,7 +165920,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -125837411 +64: Setting gen_seed to 1572847535 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165876,11 +165929,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.012 0.006 199.0 +64: Time: 0.026 0.013 198.7 64: (ns/day) (hour/ns) -64: Performance: 254.645 0.094 +64: Performance: 116.682 0.206 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (9 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (22 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -165905,7 +165958,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -165924,7 +165977,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 2080042223 +64: Setting gen_seed to -486574086 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165933,19 +165986,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.012 0.006 198.9 +64: Time: 0.030 0.015 198.7 64: (ns/day) (hour/ns) -64: Performance: 256.568 0.094 +64: Performance: 104.414 0.230 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (43 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (24 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (100 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (1952 ms total) +64: [==========] 28 tests from 7 test suites ran. (3947 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 1.97 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 3.97 sec test 65 Start 65: MdrunTestsTwoRanks @@ -165977,7 +166030,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Update groups can not be used for this system because there are three or more consecutively coupled constraints 65: @@ -165997,7 +166050,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -939720833 +65: Setting the LD random seed to 1927867967 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -166042,16 +166095,16 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 2.3%. -65: The balanceable part of the MD step is 25%, load imbalance is computed from this. +65: Average load imbalance: 2.6%. +65: The balanceable part of the MD step is 22%, load imbalance is computed from this. 65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: 65: 65: Core t (s) Wall t (s) (%) -65: Time: 6.456 1.614 400.0 +65: Time: 3.722 0.931 399.9 65: (ns/day) (hour/ns) -65: Performance: 0.803 29.893 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 1.393 17.233 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -166076,15 +166129,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.363 0.091 399.6 +65: Time: 0.557 0.139 399.5 65: (ns/day) (hour/ns) -65: Performance: 14.261 1.683 -65: [ OK ] CompelTest.SwapCanRun (2100 ms) -65: [----------] 1 test from CompelTest (2100 ms total) +65: Performance: 9.301 2.580 +65: [ OK ] CompelTest.SwapCanRun (2202 ms) +65: [----------] 1 test from CompelTest (2202 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -166111,7 +166164,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166127,22 +166180,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 14 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 376.4 +65: Time: 0.002 0.000 379.5 65: (ns/day) (hour/ns) -65: Performance: 245.603 0.098 -65: Setting the LD random seed to -1074286799 +65: Performance: 177.467 0.135 +65: Setting the LD random seed to 1609494063 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -166167,7 +166220,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166183,22 +166236,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 14 % of the run time was spent in pair search, +65: NOTE: 22 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 375.2 +65: Time: 0.002 0.001 384.1 65: (ns/day) (hour/ns) -65: Performance: 273.810 0.088 -65: Setting the LD random seed to -705720659 +65: Performance: 153.848 0.156 +65: Setting the LD random seed to 788231871 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (11 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -166223,7 +166276,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166239,22 +166292,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 22 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, +65: NOTE: 14 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 9 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 376.7 +65: Time: 0.002 0.001 384.2 65: (ns/day) (hour/ns) -65: Performance: 257.561 0.093 -65: Setting the LD random seed to -370150145 +65: Performance: 143.492 0.167 +65: Setting the LD random seed to -1075052675 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (12 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -166279,7 +166335,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166295,22 +166351,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 15 % of the run time was spent in domain decomposition, -65: 12 % of the run time was spent in pair search, +65: NOTE: 14 % of the run time was spent in domain decomposition, +65: 19 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 376.8 +65: Time: 0.003 0.001 380.0 65: (ns/day) (hour/ns) -65: Performance: 249.923 0.096 -65: Setting the LD random seed to -37249 +65: Performance: 124.703 0.192 +65: Setting the LD random seed to 997923818 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (13 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -166335,7 +166391,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166351,22 +166407,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 15 % of the run time was spent in domain decomposition, -65: 10 % of the run time was spent in pair search, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 8 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.1 +65: Time: 0.002 0.001 383.5 65: (ns/day) (hour/ns) -65: Performance: 235.393 0.102 -65: Setting the LD random seed to -136839969 +65: Performance: 152.136 0.158 +65: Setting the LD random seed to -1141434507 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (11 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -166391,7 +166450,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166407,23 +166466,26 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 7 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 376.4 +65: Time: 0.002 0.001 384.2 65: (ns/day) (hour/ns) -65: Performance: 254.040 0.094 -65: Setting the LD random seed to -268434 +65: Performance: 158.664 0.151 +65: Setting the LD random seed to -1395736835 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -65: [----------] 6 tests from BondedInteractionsTest (30 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (21 ms) +65: [----------] 6 tests from BondedInteractionsTest (80 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -166445,7 +166507,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166459,30 +166521,30 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 21 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 18 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 9 % of the run time was spent communicating energies, +65: NOTE: 6 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 310.1 +65: Time: 0.001 0.000 309.5 65: (ns/day) (hour/ns) -65: Performance: 672.958 0.036 +65: Performance: 448.778 0.053 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2638945 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1015742855 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to 1832581117 +65: Setting gen_seed to -151019841 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (13 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -166498,7 +166560,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166511,7 +166573,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -1074145287 +65: Setting the LD random seed to -341836921 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -166531,24 +166593,19 @@ 65: 65: 65: Dynamic load balancing report: -65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 17.6%. -65: The balanceable part of the MD step is 54%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 9.5%. +65: DLB was off during the run due to low measured imbalance. +65: Average load imbalance: 1.2%. +65: The balanceable part of the MD step is 48%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: -65: NOTE: 9.5 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: You can consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.106 0.027 399.0 +65: Time: 1.117 0.279 399.8 65: (ns/day) (hour/ns) -65: Performance: 136.933 0.175 +65: Performance: 12.987 1.848 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (296 ms) -65: [----------] 2 tests from BoxDeformationTest (301 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (822 ms) +65: [----------] 2 tests from BoxDeformationTest (836 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -166574,7 +166631,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166587,7 +166644,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -538968169 +65: Setting the LD random seed to -940851265 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166607,13 +166664,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 41 % of the run time was spent communicating energies, +65: NOTE: 38 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.010 397.3 +65: Time: 0.072 0.018 396.9 65: (ns/day) (hour/ns) -65: Performance: 45.434 0.528 +65: Performance: 23.794 1.009 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166636,7 +166693,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166649,7 +166706,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -586 +65: Setting the LD random seed to -155650 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166669,13 +166726,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 42 % of the run time was spent communicating energies, +65: NOTE: 40 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.007 396.6 +65: Time: 0.075 0.019 396.8 65: (ns/day) (hour/ns) -65: Performance: 57.878 0.415 +65: Performance: 22.758 1.055 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -166683,7 +166740,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (310 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (396 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -166707,7 +166764,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166720,7 +166777,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1610084345 +65: Setting the LD random seed to -717507585 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166744,9 +166801,9 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.007 395.0 +65: Time: 0.088 0.022 397.4 65: (ns/day) (hour/ns) -65: Performance: 58.451 0.411 +65: Performance: 19.469 1.233 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166769,7 +166826,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -166784,7 +166841,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -331680385 +65: Setting the LD random seed to -606359622 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166804,21 +166861,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 42 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.007 396.3 +65: Time: 0.057 0.014 394.3 65: (ns/day) (hour/ns) -65: Performance: 62.801 0.382 +65: Performance: 29.921 0.802 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (43 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (354 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (93 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (489 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -166837,7 +166894,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166850,7 +166907,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -151519461 +65: Setting the LD random seed to 1542896635 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -166864,13 +166921,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 49 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.041 0.011 393.9 +65: Time: 0.097 0.024 397.4 65: (ns/day) (hour/ns) -65: Performance: 41.123 0.584 +65: Performance: 17.741 1.353 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166886,7 +166943,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -166901,7 +166958,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 2146680305 +65: Setting the LD random seed to -3407875 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -166919,17 +166976,17 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.048 0.012 397.0 +65: Time: 0.079 0.020 396.6 65: (ns/day) (hour/ns) -65: Performance: 35.575 0.675 +65: Performance: 21.573 1.112 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (33 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (33 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (64 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (65 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -166973,7 +167030,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167009,27 +167066,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 25.1%. -65: The balanceable part of the MD step is 46%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 11.5%. +65: Average load imbalance: 15.9%. +65: The balanceable part of the MD step is 25%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.0%. 65: -65: NOTE: 11.5 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 41 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.007 397.2 +65: Time: 0.052 0.013 396.3 65: (ns/day) (hour/ns) -65: Performance: 105.562 0.227 +65: Performance: 58.706 0.409 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (17 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (37 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -167070,7 +167121,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167106,27 +167157,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 19.1%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 8.1%. +65: Average load imbalance: 20.2%. +65: The balanceable part of the MD step is 33%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 6.6%. 65: -65: NOTE: 8.1 % of the available CPU time was lost due to load imbalance +65: NOTE: 6.6 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.007 397.2 +65: Time: 0.048 0.012 396.0 65: (ns/day) (hour/ns) -65: Performance: 106.894 0.225 +65: Performance: 63.717 0.377 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (38 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -167168,7 +167219,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167204,27 +167255,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 12.3%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.3%. +65: Average load imbalance: 17.3%. +65: The balanceable part of the MD step is 26%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.5%. 65: -65: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.006 396.7 +65: Time: 0.070 0.018 396.7 65: (ns/day) (hour/ns) -65: Performance: 126.067 0.190 +65: Performance: 44.354 0.541 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (15 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (42 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -167266,7 +167311,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167302,27 +167347,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 18.5%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 8.9%. +65: Average load imbalance: 18.4%. +65: The balanceable part of the MD step is 14%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 2.5%. 65: -65: NOTE: 8.9 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 34 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.007 396.7 +65: Time: 0.058 0.015 397.2 65: (ns/day) (hour/ns) -65: Performance: 106.815 0.225 +65: Performance: 52.825 0.454 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (17 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (36 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -167363,7 +167402,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167399,27 +167438,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 18.5%. -65: The balanceable part of the MD step is 52%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 9.6%. +65: Average load imbalance: 5.8%. +65: The balanceable part of the MD step is 26%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.5%. 65: -65: NOTE: 9.6 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: 65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.016 398.7 +65: Time: 0.058 0.015 396.3 65: (ns/day) (hour/ns) -65: Performance: 48.560 0.494 +65: Performance: 53.051 0.452 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (25 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (36 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -167459,7 +167492,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -167493,16 +167526,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.087 0.022 399.2 +65: Time: 0.047 0.012 395.7 65: (ns/day) (hour/ns) -65: Performance: 35.857 0.669 +65: Performance: 65.864 0.364 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (34 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (39 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -167538,7 +167571,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -167572,16 +167605,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.008 397.8 +65: Time: 0.056 0.014 395.7 65: (ns/day) (hour/ns) -65: Performance: 99.606 0.241 +65: Performance: 55.093 0.436 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (43 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -167617,7 +167650,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -167651,16 +167684,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 41 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.007 397.6 +65: Time: 0.065 0.017 387.8 65: (ns/day) (hour/ns) -65: Performance: 106.674 0.225 +65: Performance: 46.173 0.520 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (47 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -167696,7 +167729,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -167730,16 +167763,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.007 397.2 +65: Time: 0.070 0.018 397.5 65: (ns/day) (hour/ns) -65: Performance: 116.280 0.206 +65: Performance: 44.078 0.544 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (38 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (83 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -167775,7 +167808,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -167809,16 +167842,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.102 0.025 399.3 +65: Time: 0.054 0.014 396.6 65: (ns/day) (hour/ns) -65: Performance: 30.578 0.785 +65: Performance: 57.405 0.418 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (57 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (81 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -167854,7 +167887,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -167888,17 +167921,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.028 0.007 397.7 +65: Time: 0.061 0.015 397.1 65: (ns/day) (hour/ns) -65: Performance: 109.301 0.220 +65: Performance: 50.527 0.475 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (39 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (302 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (80 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (570 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -167926,7 +167959,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167945,7 +167978,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 197650159 +65: Setting gen_seed to -331553297 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -167956,20 +167989,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 10.5%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.6%. +65: Average load imbalance: 0.8%. +65: The balanceable part of the MD step is 41%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.3%. 65: 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.007 397.2 +65: Time: 0.064 0.016 397.3 65: (ns/day) (hour/ns) -65: Performance: 238.649 0.101 +65: Performance: 96.881 0.248 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (29 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -167994,7 +168027,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -168013,7 +168046,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1908134905 +65: Setting gen_seed to 1474985951 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168024,20 +168057,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.4%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.2%. +65: Average load imbalance: 2.8%. +65: The balanceable part of the MD step is 11%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.3%. 65: 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 41 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.028 0.007 397.4 +65: Time: 0.088 0.022 397.5 65: (ns/day) (hour/ns) -65: Performance: 220.677 0.109 +65: Performance: 69.903 0.343 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (33 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -168063,7 +168096,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -168082,7 +168115,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -8397441 +65: Setting gen_seed to 1601601237 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168093,20 +168126,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 8.4%. -65: The balanceable part of the MD step is 52%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.4%. +65: Average load imbalance: 0.0%. +65: The balanceable part of the MD step is 46%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.0%. 65: 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.006 397.2 +65: Time: 0.095 0.024 398.2 65: (ns/day) (hour/ns) -65: Performance: 246.504 0.097 +65: Performance: 65.050 0.369 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (38 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -168131,7 +168164,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -168150,7 +168183,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -92413249 +65: Setting gen_seed to 935007611 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168161,28 +168194,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.1%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. +65: Average load imbalance: 0.9%. +65: The balanceable part of the MD step is 29%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.3%. 65: 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.006 396.9 +65: Time: 0.185 0.046 399.0 65: (ns/day) (hour/ns) -65: Performance: 272.012 0.088 +65: Performance: 33.521 0.716 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (42 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (66 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (168 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (3430 ms total) +65: [==========] 28 tests from 7 test suites ran. (4951 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 3.45 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 4.98 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -168209,7 +168242,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.027 to 1.175 66: @@ -168225,7 +168258,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -1075937577 +66: Setting the LD random seed to 527075263 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -168258,11 +168291,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.027 0.013 199.4 +66: Time: 0.057 0.029 199.3 66: (ns/day) (hour/ns) -66: Performance: 2590.556 0.009 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (42 ms) -66: [----------] 1 test from DispersionCorrectionTest (42 ms total) +66: Performance: 1207.769 0.020 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (92 ms) +66: [----------] 1 test from DispersionCorrectionTest (92 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -168276,7 +168309,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 66: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 66: Changing nstlist from 10 to 25, rlist from 1.076 to 1.219 @@ -168292,7 +168325,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -26487810 +66: Setting the LD random seed to 1308194813 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -168319,11 +168352,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 198.9 +66: Time: 0.066 0.033 199.3 66: (ns/day) (hour/ns) -66: Performance: 203.625 0.118 -66: [ OK ] OriresTest.OriresCanRun (365 ms) -66: [----------] 1 test from OriresTest (365 ms total) +66: Performance: 57.661 0.416 +66: [ OK ] OriresTest.OriresCanRun (896 ms) +66: [----------] 1 test from OriresTest (896 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -168343,7 +168376,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -168356,7 +168389,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to 1073470432 +66: Setting the LD random seed to -1415858992 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -168375,13 +168408,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.027 0.013 199.1 +66: Time: 0.280 0.140 199.8 66: (ns/day) (hour/ns) -66: Performance: 337.994 0.071 +66: Performance: 32.317 0.743 66: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (481 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (613 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -168413,7 +168446,7 @@ 66: 66: 66: There were 4 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -168426,7 +168459,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -838910466 +66: Setting the LD random seed to -1108348048 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -168443,18 +168476,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.020 0.010 199.0 +66: Time: 0.039 0.020 199.1 66: (ns/day) (hour/ns) -66: Performance: 455.065 0.053 +66: Performance: 232.550 0.103 66: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (183 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (665 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (201 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (815 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (1171 ms total) +66: [==========] 5 tests from 3 test suites ran. (2083 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 1.18 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 2.11 sec test 67 Start 67: Minimize1RankTests @@ -168494,7 +168527,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -168515,9 +168548,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -4.79910463671045e+01 -67: Maximum force = 1.86297359432219e+02 on atom 13 -67: Norm of force = 8.77219865482097e+01 +67: Potential Energy = -4.79910463671056e+01 +67: Maximum force = 1.86297359432216e+02 on atom 13 +67: Norm of force = 8.77219865482116e+01 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -168526,7 +168559,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (261 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (572 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -168557,7 +168590,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -168581,9 +168614,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -5.58622538633256e+01 -67: Maximum force = 4.27274822366624e+02 on atom 13 -67: Norm of force = 1.84530029253875e+02 +67: Potential Energy = -5.58622538633291e+01 +67: Maximum force = 4.27274822366516e+02 on atom 13 +67: Norm of force = 1.84530029253834e+02 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -168592,7 +168625,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (254 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (548 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -168624,7 +168657,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -168645,7 +168678,7 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.19376899751521e+02 +67: Potential Energy = 3.19376899751522e+02 67: Maximum force = 9.99884921009767e+03 on atom 9 67: Norm of force = 4.61669565054298e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file @@ -168658,7 +168691,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (56 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (105 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -168694,7 +168727,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -168718,9 +168751,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.51743018140930e+02 -67: Maximum force = 7.42089573409109e+03 on atom 9 -67: Norm of force = 3.56929298615740e+03 +67: Potential Energy = 1.51743018140927e+02 +67: Maximum force = 7.42089573409110e+03 on atom 9 +67: Norm of force = 3.56929298615738e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -168731,7 +168764,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (104 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -168769,7 +168802,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -168793,8 +168826,8 @@ 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. 67: Potential Energy = -1.56984193848274e+02 -67: Maximum force = 4.56923624626205e+02 on atom 17 -67: Norm of force = 1.83258377168315e+02 +67: Maximum force = 4.56923624626478e+02 on atom 17 +67: Norm of force = 1.83258377168370e+02 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -168813,7 +168846,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (20 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -168855,7 +168888,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -168881,9 +168914,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.69410778678182e+02 -67: Maximum force = 2.18225948474131e+02 on atom 17 -67: Norm of force = 7.92068036537818e+01 +67: Potential Energy = -1.69410778678185e+02 +67: Maximum force = 2.18225948474112e+02 on atom 17 +67: Norm of force = 7.92068036537837e+01 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -168902,8 +168935,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (648 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (18 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1371 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -168929,7 +168962,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -168956,7 +168989,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (14 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -168980,7 +169013,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169001,16 +169034,16 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -67: Potential Energy = -9.90642313893957e-01 -67: Maximum force = 2.57812909491104e+00 on atom 1 -67: Norm of force = 1.05251679559258e+00 +67: Potential Energy = -9.90642313893969e-01 +67: Maximum force = 2.57812909490791e+00 on atom 1 +67: Norm of force = 1.05251679559130e+00 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (9 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169040,7 +169073,7 @@ 67: There were 3 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -169065,16 +169098,16 @@ 67: writing lowest energy coordinates. 67: 67: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps -67: Potential Energy = -9.90642313893957e-01 -67: Maximum force = 2.57812909491104e+00 on atom 1 -67: Norm of force = 1.05251679559258e+00 +67: Potential Energy = -9.90642313893969e-01 +67: Maximum force = 2.57812909490791e+00 on atom 1 +67: Norm of force = 1.05251679559130e+00 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (8 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169106,7 +169139,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169127,8 +169160,8 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.19395484891520e+02 -67: Maximum force = 9.97041707197911e+03 on atom 9 +67: Potential Energy = 3.19395484891518e+02 +67: Maximum force = 9.97041707197910e+03 on atom 9 67: Norm of force = 4.62274878665467e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -169138,7 +169171,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (57 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (104 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169170,7 +169203,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169194,7 +169227,7 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.56258793899481e+02 +67: Potential Energy = 1.56258793899480e+02 67: Maximum force = 7.50181017480396e+03 on atom 9 67: Norm of force = 3.61390332564874e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file @@ -169205,7 +169238,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (102 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169243,7 +169276,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -169276,7 +169309,7 @@ 67: 67: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 67: but did not reach the requested Fmax < 10. -67: Potential Energy = 5.61116097794205e+02 +67: Potential Energy = 5.61116097794204e+02 67: Maximum force = 1.26854826291223e+04 on atom 10 67: Norm of force = 6.06436286976271e+03 67: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file @@ -169287,13 +169320,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (56 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (183 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (104 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (344 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (902 ms total) +67: [==========] 12 tests from 2 test suites ran. (1865 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 0.92 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 1.90 sec test 68 Start 68: Minimize2RankTests @@ -169333,7 +169366,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169354,9 +169387,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -4.79910463671047e+01 -68: Maximum force = 1.86297359432218e+02 on atom 13 -68: Norm of force = 8.77219865482097e+01 +68: Potential Energy = -4.79910463671057e+01 +68: Maximum force = 1.86297359432216e+02 on atom 13 +68: Norm of force = 8.77219865482118e+01 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -169365,7 +169398,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (257 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (518 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169396,7 +169429,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169420,9 +169453,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -5.58622538633258e+01 -68: Maximum force = 4.27274822366617e+02 on atom 13 -68: Norm of force = 1.84530029253872e+02 +68: Potential Energy = -5.58622538633291e+01 +68: Maximum force = 4.27274822366504e+02 on atom 13 +68: Norm of force = 1.84530029253830e+02 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -169431,7 +169464,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (252 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (509 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169463,7 +169496,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169497,7 +169530,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (59 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (122 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169533,7 +169566,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169557,9 +169590,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.51743018140930e+02 -68: Maximum force = 7.42089573409109e+03 on atom 9 -68: Norm of force = 3.56929298615740e+03 +68: Potential Energy = 1.51743018140927e+02 +68: Maximum force = 7.42089573409110e+03 on atom 9 +68: Norm of force = 3.56929298615739e+03 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 68: @@ -169570,7 +169603,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (58 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (121 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169608,7 +169641,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -169631,9 +169664,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.56984193848274e+02 -68: Maximum force = 4.56923624626205e+02 on atom 17 -68: Norm of force = 1.83258377168315e+02 +68: Potential Energy = -1.56984193848273e+02 +68: Maximum force = 4.56923624626478e+02 on atom 17 +68: Norm of force = 1.83258377168370e+02 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -169652,7 +169685,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (21 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169694,7 +169727,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -169720,9 +169753,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.69410778678182e+02 -68: Maximum force = 2.18225948474131e+02 on atom 17 -68: Norm of force = 7.92068036537818e+01 +68: Potential Energy = -1.69410778678185e+02 +68: Maximum force = 2.18225948474111e+02 on atom 17 +68: Norm of force = 7.92068036537837e+01 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -169741,8 +169774,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (651 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (20 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1312 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -169768,7 +169801,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169795,7 +169828,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (14 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169819,7 +169852,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169840,16 +169873,16 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -68: Potential Energy = -9.90642313893957e-01 -68: Maximum force = 2.57812909491104e+00 on atom 3 -68: Norm of force = 1.05251679559258e+00 +68: Potential Energy = -9.90642313893969e-01 +68: Maximum force = 2.57812909490791e+00 on atom 3 +68: Norm of force = 1.05251679559130e+00 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (12 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169884,7 +169917,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169916,7 +169949,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169937,8 +169970,8 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 3.19395484891520e+02 -68: Maximum force = 9.97041707197911e+03 on atom 9 +68: Potential Energy = 3.19395484891519e+02 +68: Maximum force = 9.97041707197910e+03 on atom 9 68: Norm of force = 4.62274878665467e+03 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -169948,7 +169981,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (58 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (109 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169980,7 +170013,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -170004,8 +170037,8 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.56258793899481e+02 -68: Maximum force = 7.50181017480396e+03 on atom 9 +68: Potential Energy = 1.56258793899480e+02 +68: Maximum force = 7.50181017480397e+03 on atom 9 68: Norm of force = 3.61390332564874e+03 68: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -170015,7 +170048,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (56 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (114 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -170060,13 +170093,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (181 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (102 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (361 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (897 ms total) +68: [==========] 12 tests from 2 test suites ran. (1801 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 0.91 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 1.83 sec test 69 Start 69: MdrunNonIntegratorTests @@ -170087,9 +170120,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 26.178 26.1778 0.0405 0.0241 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) -69: [----------] 1 test from NonbondedBenchTest (31 ms total) +69: Ewald all geom. 4xM 40.697 40.6972 0.0260 0.0155 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (46 ms) +69: [----------] 1 test from NonbondedBenchTest (46 ms total) 69: 69: [----------] 5 tests from NormalModesWorks/NormalModesTest 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -170123,7 +170156,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Using 1 MPI thread 69: Using 2 OpenMP threads @@ -170164,7 +170197,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (6 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (14 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -170205,7 +170238,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Using 1 MPI thread 69: Using 2 OpenMP threads @@ -170246,7 +170279,7 @@ 69: Full matrix storage format, nrow=768, ncols=768 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (797 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1422 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -170278,7 +170311,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Using 1 MPI thread 69: Using 2 OpenMP threads @@ -170319,7 +170352,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (268 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (562 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -170351,7 +170384,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -170397,7 +170430,7 @@ 69: Full matrix storage format, nrow=9, ncols=9 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (249 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (536 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -170415,7 +170448,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Update groups can not be used for this system because the construction atoms of a virtual site are only partly with a group of constrained atoms 69: @@ -170466,8 +170499,8 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (6 ms) -69: [----------] 5 tests from NormalModesWorks/NormalModesTest (1327 ms total) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (12 ms) +69: [----------] 5 tests from NormalModesWorks/NormalModesTest (2548 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -170489,7 +170522,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170519,10 +170552,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 199.2 +69: Time: 0.020 0.010 198.8 69: (ns/day) (hour/ns) -69: Performance: 190.979 0.126 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 144.976 0.166 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170538,18 +170571,15 @@ 69: trr version: GMX_trn_file (double precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.1 +69: Time: 0.004 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 3482.529 0.007 +69: Performance: 788.707 0.030 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (13 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (25 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -170569,7 +170599,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170599,10 +170629,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 199.6 +69: Time: 0.026 0.013 198.3 69: (ns/day) (hour/ns) -69: Performance: 180.896 0.133 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 111.337 0.216 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170617,18 +170647,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.8 +69: Time: 0.001 0.001 194.2 69: (ns/day) (hour/ns) -69: Performance: 3754.170 0.006 +69: Performance: 2573.347 0.009 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (14 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (24 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -170643,7 +170673,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 69: @@ -170674,10 +170704,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 199.2 +69: Time: 0.042 0.021 199.4 69: (ns/day) (hour/ns) -69: Performance: 245.188 0.098 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 70.064 0.343 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 69: @@ -170693,18 +170723,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.4 +69: Time: 0.003 0.001 196.8 69: (ns/day) (hour/ns) -69: Performance: 3169.030 0.008 +69: Performance: 1046.652 0.023 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (12 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (34 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -170719,7 +170749,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 69: @@ -170750,10 +170780,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.006 199.2 +69: Time: 0.032 0.016 199.3 69: (ns/day) (hour/ns) -69: Performance: 256.200 0.094 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 91.295 0.263 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 69: @@ -170769,18 +170799,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.4 +69: Time: 0.002 0.001 196.5 69: (ns/day) (hour/ns) -69: Performance: 3556.925 0.007 +69: Performance: 1331.445 0.018 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (11 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (35 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -170807,7 +170837,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170839,10 +170869,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.8 +69: Time: 0.027 0.014 198.9 69: (ns/day) (hour/ns) -69: Performance: 228.840 0.105 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 107.281 0.224 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170857,18 +170887,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.7 +69: Time: 0.005 0.003 198.1 69: (ns/day) (hour/ns) -69: Performance: 3218.701 0.007 +69: Performance: 582.397 0.041 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (274 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (569 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -170895,7 +170922,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170927,10 +170954,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.7 +69: Time: 0.028 0.014 198.9 69: (ns/day) (hour/ns) -69: Performance: 81.286 0.295 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 104.426 0.230 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170945,18 +170972,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.3 +69: Time: 0.001 0.001 194.6 69: (ns/day) (hour/ns) -69: Performance: 3237.306 0.007 +69: Performance: 2209.682 0.011 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (288 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (578 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -170978,7 +171005,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 69: @@ -171011,10 +171038,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 199.0 +69: Time: 0.077 0.039 199.6 69: (ns/day) (hour/ns) -69: Performance: 201.834 0.119 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 38.000 0.632 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 69: @@ -171030,18 +171057,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.8 +69: Time: 0.001 0.001 195.5 69: (ns/day) (hour/ns) -69: Performance: 3215.341 0.007 +69: Performance: 1965.729 0.012 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (275 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (600 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -171063,7 +171090,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 69: @@ -171096,10 +171123,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 199.0 +69: Time: 0.035 0.018 199.1 69: (ns/day) (hour/ns) -69: Performance: 217.850 0.110 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 83.359 0.288 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 69: @@ -171115,18 +171142,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.0 +69: Time: 0.003 0.002 196.7 69: (ns/day) (hour/ns) -69: Performance: 3063.448 0.008 +69: Performance: 876.204 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (277 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (537 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -171166,7 +171193,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171210,10 +171237,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.009 199.0 +69: Time: 0.034 0.017 199.0 69: (ns/day) (hour/ns) -69: Performance: 172.209 0.139 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 84.912 0.283 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171230,18 +171257,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 195.5 +69: Time: 0.008 0.004 198.1 69: (ns/day) (hour/ns) -69: Performance: 2020.529 0.012 +69: Performance: 383.575 0.063 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (23 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (51 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -171281,7 +171305,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171325,10 +171349,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.007 198.9 +69: Time: 0.039 0.020 199.0 69: (ns/day) (hour/ns) -69: Performance: 201.005 0.119 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 74.092 0.324 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171345,18 +171369,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 195.2 +69: Time: 0.003 0.001 195.0 69: (ns/day) (hour/ns) -69: Performance: 1933.645 0.012 +69: Performance: 1032.963 0.023 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (20 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (52 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -171390,7 +171414,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 69: @@ -171435,10 +171459,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.9 +69: Time: 0.025 0.013 198.7 69: (ns/day) (hour/ns) -69: Performance: 192.796 0.124 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 114.928 0.209 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 69: @@ -171456,18 +171480,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 195.3 +69: Time: 0.005 0.003 197.2 69: (ns/day) (hour/ns) -69: Performance: 1893.819 0.013 +69: Performance: 534.681 0.045 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (92 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (181 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -171501,7 +171522,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 69: @@ -171546,10 +171567,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 199.0 +69: Time: 0.033 0.017 199.1 69: (ns/day) (hour/ns) -69: Performance: 186.036 0.129 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 88.987 0.270 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 69: @@ -171567,19 +171588,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 195.5 +69: Time: 0.003 0.001 195.4 69: (ns/day) (hour/ns) -69: Performance: 1897.903 0.013 +69: Performance: 1076.462 0.022 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (48 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1352 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (108 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2800 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -171609,7 +171630,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171647,10 +171668,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.9 +69: Time: 0.045 0.023 199.1 69: (ns/day) (hour/ns) -69: Performance: 162.347 0.148 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 64.765 0.371 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171665,18 +171686,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.7 +69: Time: 0.003 0.002 183.3 69: (ns/day) (hour/ns) -69: Performance: 1590.652 0.015 +69: Performance: 937.543 0.026 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (22 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (53 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -171704,7 +171725,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171742,10 +171763,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.010 199.0 +69: Time: 0.055 0.028 199.1 69: (ns/day) (hour/ns) -69: Performance: 154.262 0.156 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 53.126 0.452 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171760,18 +171781,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.1 +69: Time: 0.017 0.009 196.8 69: (ns/day) (hour/ns) -69: Performance: 1544.396 0.016 +69: Performance: 171.623 0.140 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (22 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (68 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -171799,7 +171817,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171837,10 +171855,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.009 198.9 +69: Time: 0.046 0.023 199.2 69: (ns/day) (hour/ns) -69: Performance: 169.112 0.142 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 63.114 0.380 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171855,18 +171873,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.7 +69: Time: 0.003 0.002 182.7 69: (ns/day) (hour/ns) -69: Performance: 1598.493 0.015 +69: Performance: 889.231 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (21 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (53 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -171894,7 +171912,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171932,10 +171950,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.9 +69: Time: 0.042 0.021 199.1 69: (ns/day) (hour/ns) -69: Performance: 174.477 0.138 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 70.259 0.342 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171950,18 +171968,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.5 +69: Time: 0.003 0.002 182.8 69: (ns/day) (hour/ns) -69: Performance: 1608.930 0.015 +69: Performance: 883.746 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (21 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (48 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -171989,7 +172007,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172027,10 +172045,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.8 +69: Time: 0.042 0.021 199.0 69: (ns/day) (hour/ns) -69: Performance: 173.650 0.138 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 68.838 0.349 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172049,14 +172067,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.3 +69: Time: 0.003 0.002 185.6 69: (ns/day) (hour/ns) -69: Performance: 1534.394 0.016 +69: Performance: 878.579 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (21 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (55 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -172084,7 +172102,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172122,10 +172140,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.9 +69: Time: 0.039 0.019 199.0 69: (ns/day) (hour/ns) -69: Performance: 159.399 0.151 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 75.878 0.316 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172140,18 +172158,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.9 +69: Time: 0.006 0.003 189.3 69: (ns/day) (hour/ns) -69: Performance: 1581.261 0.015 +69: Performance: 436.767 0.055 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (22 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (52 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -172179,7 +172197,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172217,10 +172235,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.0 +69: Time: 0.047 0.023 199.2 69: (ns/day) (hour/ns) -69: Performance: 149.080 0.161 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 62.505 0.384 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172235,18 +172253,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.003 0.003 115.7 69: (ns/day) (hour/ns) -69: Performance: 1582.480 0.015 +69: Performance: 513.383 0.047 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -172274,7 +172292,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172312,10 +172330,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.9 +69: Time: 0.045 0.023 199.0 69: (ns/day) (hour/ns) -69: Performance: 165.920 0.145 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 64.956 0.369 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172330,18 +172348,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.5 +69: Time: 0.003 0.004 88.0 69: (ns/day) (hour/ns) -69: Performance: 1591.473 0.015 +69: Performance: 385.037 0.062 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (21 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (52 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -172369,7 +172384,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172407,10 +172422,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.8 +69: Time: 0.034 0.017 198.6 69: (ns/day) (hour/ns) -69: Performance: 173.572 0.138 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 85.437 0.281 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172425,18 +172440,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.9 +69: Time: 0.003 0.002 182.8 69: (ns/day) (hour/ns) -69: Performance: 1542.076 0.016 +69: Performance: 921.004 0.026 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (21 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (48 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -172464,7 +172479,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172502,10 +172517,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.012 199.2 +69: Time: 0.035 0.017 198.7 69: (ns/day) (hour/ns) -69: Performance: 117.526 0.204 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 84.429 0.284 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172520,18 +172535,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.004 0.003 117.6 69: (ns/day) (hour/ns) -69: Performance: 1581.667 0.015 +69: Performance: 471.498 0.051 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (48 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -172559,7 +172574,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172597,10 +172612,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.9 +69: Time: 0.030 0.015 198.2 69: (ns/day) (hour/ns) -69: Performance: 158.578 0.151 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 98.470 0.244 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172615,18 +172630,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.9 +69: Time: 0.003 0.002 184.9 69: (ns/day) (hour/ns) -69: Performance: 1539.379 0.016 +69: Performance: 915.121 0.026 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (22 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -172654,7 +172669,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172692,10 +172707,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.6 +69: Time: 0.048 0.024 199.5 69: (ns/day) (hour/ns) -69: Performance: 144.236 0.166 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 61.235 0.392 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172710,18 +172725,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.4 +69: Time: 0.003 0.002 146.3 69: (ns/day) (hour/ns) -69: Performance: 1599.323 0.015 +69: Performance: 699.829 0.034 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (60 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -172749,7 +172764,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172787,10 +172802,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 199.6 +69: Time: 0.055 0.028 199.5 69: (ns/day) (hour/ns) -69: Performance: 130.102 0.184 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 52.986 0.453 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172805,18 +172820,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.7 +69: Time: 0.009 0.005 193.4 69: (ns/day) (hour/ns) -69: Performance: 1617.378 0.015 +69: Performance: 321.988 0.075 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (60 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -172844,7 +172856,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172882,10 +172894,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 199.6 +69: Time: 0.079 0.040 199.7 69: (ns/day) (hour/ns) -69: Performance: 138.949 0.173 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 36.942 0.650 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172900,18 +172912,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.9 +69: Time: 0.011 0.006 194.5 69: (ns/day) (hour/ns) -69: Performance: 1567.581 0.015 +69: Performance: 253.595 0.095 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (80 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -172939,7 +172948,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172977,10 +172986,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.6 +69: Time: 0.051 0.026 199.5 69: (ns/day) (hour/ns) -69: Performance: 145.665 0.165 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 57.328 0.419 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172995,18 +173004,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.5 +69: Time: 0.007 0.004 191.9 69: (ns/day) (hour/ns) -69: Performance: 1591.885 0.015 +69: Performance: 398.151 0.060 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (67 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -173034,7 +173043,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173072,10 +173081,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 199.7 +69: Time: 0.062 0.031 199.6 69: (ns/day) (hour/ns) -69: Performance: 120.153 0.200 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 47.375 0.507 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173090,18 +173099,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.9 +69: Time: 0.017 0.009 195.9 69: (ns/day) (hour/ns) -69: Performance: 1597.250 0.015 +69: Performance: 171.666 0.140 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (87 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -173129,7 +173135,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173167,10 +173173,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.6 +69: Time: 0.052 0.026 199.5 69: (ns/day) (hour/ns) -69: Performance: 143.300 0.167 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 56.702 0.423 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173185,18 +173191,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.6 +69: Time: 0.003 0.002 181.7 69: (ns/day) (hour/ns) -69: Performance: 1579.639 0.015 +69: Performance: 895.565 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (58 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -173224,7 +173230,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173262,10 +173268,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 199.6 +69: Time: 0.071 0.035 199.6 69: (ns/day) (hour/ns) -69: Performance: 128.324 0.187 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 41.579 0.577 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173280,18 +173286,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.7 +69: Time: 0.003 0.002 184.9 69: (ns/day) (hour/ns) -69: Performance: 1575.599 0.015 +69: Performance: 785.489 0.031 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (65 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -173319,7 +173325,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173357,10 +173363,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 199.6 +69: Time: 0.056 0.028 199.5 69: (ns/day) (hour/ns) -69: Performance: 139.012 0.173 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 52.346 0.458 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173375,18 +173381,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.003 0.002 180.5 69: (ns/day) (hour/ns) -69: Performance: 1552.178 0.015 +69: Performance: 816.838 0.029 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (58 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -173414,7 +173420,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173452,10 +173458,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 199.6 +69: Time: 0.061 0.031 199.6 69: (ns/day) (hour/ns) -69: Performance: 154.835 0.155 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 47.725 0.503 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173470,18 +173476,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.9 +69: Time: 0.004 0.002 189.0 69: (ns/day) (hour/ns) -69: Performance: 1558.066 0.015 +69: Performance: 744.033 0.032 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (22 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (61 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -173509,7 +173512,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173547,10 +173550,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.010 199.6 +69: Time: 0.038 0.019 199.4 69: (ns/day) (hour/ns) -69: Performance: 152.038 0.158 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 76.807 0.312 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173565,18 +173568,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.6 +69: Time: 0.003 0.002 183.6 69: (ns/day) (hour/ns) -69: Performance: 1593.944 0.015 +69: Performance: 977.562 0.025 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (22 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (47 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -173604,7 +173607,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173642,10 +173645,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 199.6 +69: Time: 0.041 0.020 199.2 69: (ns/day) (hour/ns) -69: Performance: 135.774 0.177 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 72.108 0.333 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173660,18 +173663,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.3 +69: Time: 0.012 0.006 195.8 69: (ns/day) (hour/ns) -69: Performance: 1605.994 0.015 +69: Performance: 236.011 0.102 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (23 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (56 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -173693,7 +173693,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173732,10 +173732,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 199.0 +69: Time: 0.033 0.016 198.7 69: (ns/day) (hour/ns) -69: Performance: 164.907 0.146 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 89.360 0.269 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173751,18 +173751,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.003 0.002 174.0 69: (ns/day) (hour/ns) -69: Performance: 1498.199 0.016 +69: Performance: 893.228 0.027 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -173784,7 +173784,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173823,10 +173823,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.1 +69: Time: 0.038 0.019 198.8 69: (ns/day) (hour/ns) -69: Performance: 143.080 0.168 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 77.312 0.310 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173842,18 +173842,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.6 +69: Time: 0.004 0.002 188.2 69: (ns/day) (hour/ns) -69: Performance: 1563.999 0.015 +69: Performance: 658.605 0.036 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (31 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (61 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -173875,7 +173875,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173914,10 +173914,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.010 199.1 +69: Time: 0.041 0.021 198.9 69: (ns/day) (hour/ns) -69: Performance: 151.321 0.159 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 70.747 0.339 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173933,18 +173933,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.003 0.002 181.6 69: (ns/day) (hour/ns) -69: Performance: 1542.848 0.016 +69: Performance: 935.265 0.026 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (64 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -173966,7 +173966,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174005,10 +174005,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.1 +69: Time: 0.046 0.023 199.1 69: (ns/day) (hour/ns) -69: Performance: 149.424 0.161 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 63.075 0.380 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174024,18 +174024,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.6 +69: Time: 0.004 0.002 187.4 69: (ns/day) (hour/ns) -69: Performance: 1504.786 0.016 +69: Performance: 707.382 0.034 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (64 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -174057,7 +174054,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174096,10 +174093,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.9 +69: Time: 0.029 0.015 198.6 69: (ns/day) (hour/ns) -69: Performance: 176.688 0.136 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 99.395 0.241 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174115,18 +174112,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.003 0.002 180.6 69: (ns/day) (hour/ns) -69: Performance: 1549.055 0.015 +69: Performance: 957.060 0.025 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (55 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -174148,7 +174145,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174187,10 +174184,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.9 +69: Time: 0.059 0.030 199.3 69: (ns/day) (hour/ns) -69: Performance: 172.934 0.139 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 49.629 0.484 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174206,18 +174203,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.6 +69: Time: 0.003 0.001 179.4 69: (ns/day) (hour/ns) -69: Performance: 1531.724 0.016 +69: Performance: 1000.421 0.024 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (73 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -174239,7 +174236,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174278,10 +174275,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 199.0 +69: Time: 0.070 0.035 199.4 69: (ns/day) (hour/ns) -69: Performance: 164.885 0.146 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 42.098 0.570 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174297,18 +174294,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.5 +69: Time: 0.004 0.002 188.6 69: (ns/day) (hour/ns) -69: Performance: 1562.809 0.015 +69: Performance: 698.243 0.034 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (84 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -174330,7 +174324,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174369,10 +174363,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.9 +69: Time: 0.025 0.013 198.5 69: (ns/day) (hour/ns) -69: Performance: 175.701 0.137 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 115.298 0.208 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174388,18 +174382,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.7 +69: Time: 0.006 0.003 191.3 69: (ns/day) (hour/ns) -69: Performance: 1551.005 0.015 +69: Performance: 474.915 0.051 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (58 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -174421,7 +174412,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174460,10 +174451,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 199.1 +69: Time: 0.031 0.015 198.8 69: (ns/day) (hour/ns) -69: Performance: 154.828 0.155 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 95.355 0.252 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174479,18 +174470,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.3 +69: Time: 0.003 0.002 180.1 69: (ns/day) (hour/ns) -69: Performance: 1513.659 0.016 +69: Performance: 930.744 0.026 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -174512,7 +174503,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174551,10 +174542,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 199.0 +69: Time: 0.026 0.013 198.5 69: (ns/day) (hour/ns) -69: Performance: 155.523 0.154 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 112.411 0.214 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174570,18 +174561,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.7 +69: Time: 0.005 0.002 189.4 69: (ns/day) (hour/ns) -69: Performance: 1547.499 0.016 +69: Performance: 606.895 0.040 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (55 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -174603,7 +174591,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174642,10 +174630,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.9 +69: Time: 0.027 0.013 198.6 69: (ns/day) (hour/ns) -69: Performance: 177.232 0.135 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 109.289 0.220 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174661,19 +174649,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.8 +69: Time: 0.003 0.002 181.8 69: (ns/day) (hour/ns) -69: Performance: 1499.658 0.016 +69: Performance: 973.545 0.025 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (29 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (833 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (57 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1980 ms total) 69: 69: [----------] 2 tests from Angles1/SimpleMdrunTest 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -174701,7 +174689,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -174731,12 +174719,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 199.0 +69: Time: 0.038 0.019 199.1 69: (ns/day) (hour/ns) -69: Performance: 673.412 0.036 +69: Performance: 231.581 0.104 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (11 ms) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (30 ms) 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -174762,7 +174750,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -174792,18 +174780,18 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 199.4 +69: Time: 0.039 0.019 199.3 69: (ns/day) (hour/ns) -69: Performance: 668.540 0.036 +69: Performance: 227.600 0.105 69: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (10 ms) -69: [----------] 2 tests from Angles1/SimpleMdrunTest (22 ms total) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (28 ms) +69: [----------] 2 tests from Angles1/SimpleMdrunTest (58 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 53 tests from 5 test suites ran. (3711 ms total) +69: [==========] 53 tests from 5 test suites ran. (7738 ms total) 69: [ PASSED ] 53 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 3.73 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 7.76 sec test 70 Start 70: MdrunTpiTests @@ -174816,7 +174804,7 @@ 70: [ RUN ] Simple/TpiTest.ReproducesOutput/0 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 70: TPI is not implemented for GPUs. 70: @@ -174841,11 +174829,11 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (270 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (515 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 70: TPI is not implemented for GPUs. 70: @@ -174870,13 +174858,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (253 ms) -70: [----------] 2 tests from Simple/TpiTest (523 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (517 ms) +70: [----------] 2 tests from Simple/TpiTest (1033 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (551 ms total) +70: [==========] 2 tests from 1 test suite ran. (1104 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 0.57 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 1.13 sec test 71 Start 71: MdrunMpiTests @@ -174908,7 +174896,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -174924,16 +174912,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in domain decomposition, -71: 12 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in domain decomposition, +71: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 379.4 +71: Time: 0.002 0.001 380.3 71: (ns/day) (hour/ns) -71: Performance: 294.146 0.082 +71: Performance: 166.500 0.144 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2130705331 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -272912513 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -174942,7 +174930,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (5 ms) +71: [ OK ] MimicTest.OneQuantumMol (11 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -174965,7 +174953,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -174981,16 +174969,19 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 20 % of the run time was spent in domain decomposition, -71: 13 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in domain decomposition, +71: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: +71: NOTE: 6 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 379.9 +71: Time: 0.002 0.001 384.4 71: (ns/day) (hour/ns) -71: Performance: 301.738 0.080 +71: Performance: 168.592 0.142 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -813760897 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1744821066 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -174999,7 +174990,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (4 ms) +71: [ OK ] MimicTest.AllQuantumMol (8 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -175022,7 +175013,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175038,19 +175029,19 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 24 % of the run time was spent in domain decomposition, -71: 14 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in domain decomposition, +71: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 5 % of the run time was spent communicating energies, +71: NOTE: 6 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 378.0 +71: Time: 0.002 0.001 382.7 71: (ns/day) (hour/ns) -71: Performance: 287.154 0.084 +71: Performance: 149.623 0.160 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -71574017 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -541102145 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -175059,7 +175050,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (4 ms) +71: [ OK ] MimicTest.TwoQuantumMol (10 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -175082,7 +175073,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175098,16 +175089,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 15 % of the run time was spent in domain decomposition, +71: NOTE: 13 % of the run time was spent in domain decomposition, 71: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.000 385.5 +71: Time: 0.003 0.001 382.0 71: (ns/day) (hour/ns) -71: Performance: 221.238 0.108 +71: Performance: 102.572 0.234 71: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -142631681 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -531073 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -175124,8 +175115,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (12 ms) -71: [----------] 4 tests from MimicTest (27 ms total) +71: [ OK ] MimicTest.BondCuts (27 ms) +71: [----------] 4 tests from MimicTest (58 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -175168,7 +175159,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -144794625 +71: Setting the LD random seed to -705170205 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175177,7 +175168,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -17107542 +71: Setting the LD random seed to -9822225 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175194,7 +175185,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -144997505 +71: Setting the LD random seed to -84037856 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175209,7 +175200,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -1902658049 +71: Setting the LD random seed to -42124899 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175233,7 +175224,7 @@ 71: 71: This run will generate roughly 0 Mb of data 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175251,20 +175242,21 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 2.0%. -71: The balanceable part of the MD step is 55%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 1.1%. +71: DLB was turned on during the run due to measured imbalance. +71: Average load imbalance: 7.9%. +71: The balanceable part of the MD step is 54%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 4.3%. +71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 71: 71: -71: NOTE: 41 % of the run time was spent communicating energies, +71: NOTE: 44 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.006 398.6 +71: Time: 0.043 0.011 396.8 71: (ns/day) (hour/ns) -71: Performance: 294.288 0.082 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) +71: Performance: 168.091 0.143 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (20 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175279,7 +175271,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Changing nstlist from 10 to 50, rlist from 1.009 to 1.15 71: @@ -175296,14 +175288,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 42 % of the run time was spent communicating energies, +71: NOTE: 41 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.006 397.3 +71: Time: 0.028 0.007 393.4 71: (ns/day) (hour/ns) -71: Performance: 313.872 0.076 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) +71: Performance: 258.277 0.093 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (13 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175318,7 +175310,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175337,21 +175329,21 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 6.3%. -71: The balanceable part of the MD step is 8%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.5%. +71: Average load imbalance: 1.9%. +71: The balanceable part of the MD step is 4%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.1%. 71: 71: -71: NOTE: 21 % of the run time was spent communicating energies, +71: NOTE: 13 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.047 0.012 398.7 +71: Time: 0.117 0.029 398.6 71: (ns/day) (hour/ns) -71: Performance: 153.922 0.156 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (132 ms) +71: Performance: 61.711 0.389 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (164 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175368,10 +175360,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.048 0.012 397.9 +71: Time: 0.090 0.023 397.5 71: (ns/day) (hour/ns) -71: Performance: 150.070 0.160 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (78 ms) +71: Performance: 80.357 0.299 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (101 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175379,7 +175371,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -175396,16 +175388,16 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 19 % of the run time was spent communicating energies, +71: NOTE: 13 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.044 0.011 398.5 +71: Time: 0.117 0.029 398.3 71: (ns/day) (hour/ns) -71: Performance: 164.702 0.146 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (24 ms) +71: Performance: 62.007 0.387 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (58 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -175423,20 +175415,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.048 0.012 397.9 +71: Time: 0.095 0.024 397.5 71: (ns/day) (hour/ns) -71: Performance: 149.710 0.160 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (23 ms) +71: Performance: 75.642 0.317 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (48 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (276 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (408 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (388 ms total) +71: [==========] 16 tests from 2 test suites ran. (637 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -175445,7 +175437,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 0.40 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 0.66 sec test 72 Start 72: MdrunMultiSimTests @@ -175462,12 +175454,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (30 ms total) +72: [==========] 2 tests from 1 test suite ran. (70 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.04 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.09 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -175482,12 +175474,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (33 ms total) +73: [==========] 1 test from 1 test suite ran. (69 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.04 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.09 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -175500,7 +175492,7 @@ 74: 74: YOU HAVE 10 DISABLED TESTS 74: -74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 75 Start 75: MdrunMpi1RankPmeTests @@ -175547,7 +175539,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -1233414 +75: Setting the LD random seed to 1534935023 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -175570,7 +175562,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -285745745 +75: Setting the LD random seed to -1519534308 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -175596,7 +175588,7 @@ 75: 75: This run will generate roughly 0 Mb of data 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -175613,13 +175605,13 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.032 0.016 199.5 +75: Time: 0.090 0.045 199.6 75: (ns/day) (hour/ns) -75: Performance: 114.656 0.209 +75: Performance: 40.198 0.597 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (140 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (188 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -175636,11 +175628,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.076 0.038 199.7 +75: Time: 0.052 0.026 199.3 75: (ns/day) (hour/ns) -75: Performance: 47.740 0.503 +75: Performance: 69.164 0.347 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (43 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (35 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -175669,7 +175661,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -175684,11 +175676,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 195.1 +75: Time: 0.008 0.004 193.5 75: (ns/day) (hour/ns) -75: Performance: 39.296 0.611 +75: Performance: 19.695 1.219 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (424 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (537 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -175776,7 +175768,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -175793,11 +175785,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.030 0.015 199.5 +75: Time: 0.050 0.025 199.2 75: (ns/day) (hour/ns) -75: Performance: 119.630 0.201 +75: Performance: 72.127 0.333 75: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (20 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (34 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -175816,10 +175808,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (630 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (799 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (668 ms total) +75: [==========] 19 tests from 1 test suite ran. (884 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -175837,7 +175829,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.68 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.91 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -175884,7 +175876,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to 1571553231 +76: Setting the LD random seed to -811732033 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -175907,7 +175899,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -537215137 +76: Setting the LD random seed to 1039138285 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -175933,7 +175925,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -175952,22 +175944,22 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.3%. -76: The balanceable part of the MD step is 10%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 10.4%. +76: The balanceable part of the MD step is 7%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.7%. 76: 76: -76: NOTE: 23 % of the run time was spent communicating energies, +76: NOTE: 46 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.054 0.014 398.3 +76: Time: 1.475 0.369 399.9 76: (ns/day) (hour/ns) -76: Performance: 133.612 0.180 +76: Performance: 4.920 4.878 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (136 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (527 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -175986,20 +175978,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 8.2%. -76: The balanceable part of the MD step is 10%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.9%. +76: Average load imbalance: 13.4%. +76: The balanceable part of the MD step is 4%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.5%. 76: 76: -76: NOTE: 19 % of the run time was spent communicating energies, +76: NOTE: 43 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.050 0.012 398.3 +76: Time: 1.422 0.356 399.9 76: (ns/day) (hour/ns) -76: Performance: 145.290 0.165 +76: Performance: 5.102 4.704 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (19 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (375 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176031,7 +176023,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176046,11 +176038,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.002 382.0 +76: Time: 0.015 0.004 385.1 76: (ns/day) (hour/ns) -76: Performance: 53.536 0.448 +76: Performance: 22.207 1.081 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (401 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (437 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176072,7 +176064,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176089,13 +176081,13 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.057 0.014 398.0 +76: Time: 0.215 0.054 398.4 76: (ns/day) (hour/ns) -76: Performance: 127.208 0.189 +76: Performance: 33.591 0.714 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (81 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (133 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176112,11 +176104,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.055 0.014 398.0 +76: Time: 0.100 0.025 397.0 76: (ns/day) (hour/ns) -76: Performance: 132.203 0.182 +76: Performance: 72.044 0.333 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (19 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (35 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176145,7 +176137,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176160,11 +176152,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.002 386.6 +76: Time: 0.016 0.004 367.4 76: (ns/day) (hour/ns) -76: Performance: 39.040 0.615 +76: Performance: 19.954 1.203 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (317 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (339 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176184,7 +176176,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176203,20 +176195,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 8.0%. -76: The balanceable part of the MD step is 10%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.8%. +76: Average load imbalance: 2.6%. +76: The balanceable part of the MD step is 14%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: -76: NOTE: 19 % of the run time was spent communicating energies, +76: NOTE: 13 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.052 0.013 398.4 +76: Time: 0.123 0.031 398.6 76: (ns/day) (hour/ns) -76: Performance: 140.093 0.171 +76: Performance: 58.742 0.409 76: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (20 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (45 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176237,10 +176229,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (997 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (1895 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (1035 ms total) +76: [==========] 19 tests from 1 test suite ran. (1998 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -176255,7 +176247,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.05 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 2.02 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -176284,7 +176276,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176311,9 +176303,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.7 +77: Time: 0.011 0.011 99.5 77: (ns/day) (hour/ns) -77: Performance: 174.067 0.138 +77: Performance: 131.233 0.183 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176332,7 +176324,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176359,9 +176351,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.5 +77: Time: 0.007 0.007 99.2 77: (ns/day) (hour/ns) -77: Performance: 276.458 0.087 +77: Performance: 212.324 0.113 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176395,7 +176387,7 @@ 77: 77: 77: There were 5 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176422,9 +176414,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.004 99.4 +77: Time: 0.013 0.013 99.0 77: (ns/day) (hour/ns) -77: Performance: 342.674 0.070 +77: Performance: 113.105 0.212 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176454,7 +176446,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176481,9 +176473,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.6 +77: Time: 0.013 0.013 99.5 77: (ns/day) (hour/ns) -77: Performance: 240.752 0.100 +77: Performance: 115.523 0.208 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -176513,7 +176505,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176540,9 +176532,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.6 +77: Time: 0.011 0.011 99.4 77: (ns/day) (hour/ns) -77: Performance: 211.762 0.113 +77: Performance: 137.951 0.174 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -176572,7 +176564,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176599,18 +176591,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.6 +77: Time: 0.008 0.008 99.4 77: (ns/day) (hour/ns) -77: Performance: 247.215 0.097 +77: Performance: 176.998 0.136 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (58 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (58 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (108 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (108 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (83 ms total) +77: [==========] 1 test from 1 test suite ran. (174 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.09 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.19 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -176639,7 +176631,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -176671,18 +176663,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: Average load imbalance: 0.2%. +78: The balanceable part of the MD step is 61%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: 78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 199.2 +78: Time: 0.027 0.013 198.7 78: (ns/day) (hour/ns) -78: Performance: 160.107 0.150 +78: Performance: 109.918 0.218 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176701,7 +176693,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -176732,19 +176724,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 7.1%. 78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.5%. +78: Part of the total run time spent waiting due to load imbalance: 3.6%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: 78: NOTE: 44 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 198.4 +78: Time: 0.015 0.007 197.9 78: (ns/day) (hour/ns) -78: Performance: 291.619 0.082 +78: Performance: 196.818 0.122 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176778,7 +176771,7 @@ 78: 78: 78: There were 5 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -176810,18 +176803,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.2%. -78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.6%. +78: Average load imbalance: 4.5%. +78: The balanceable part of the MD step is 29%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.3%. 78: 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 41 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 198.5 +78: Time: 0.021 0.011 198.1 78: (ns/day) (hour/ns) -78: Performance: 298.609 0.080 +78: Performance: 138.924 0.173 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176851,7 +176844,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -176883,18 +176876,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.4%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. +78: Average load imbalance: 3.9%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.8%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.012 0.006 198.7 +78: Time: 0.025 0.013 197.4 78: (ns/day) (hour/ns) -78: Performance: 235.921 0.102 +78: Performance: 116.708 0.206 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -176924,7 +176917,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -176956,18 +176949,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.2%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 0.3%. +78: The balanceable part of the MD step is 51%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.012 0.006 198.6 +78: Time: 0.032 0.016 198.9 78: (ns/day) (hour/ns) -78: Performance: 250.426 0.096 +78: Performance: 92.321 0.260 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -176997,7 +176990,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177029,27 +177022,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.0%. -78: The balanceable part of the MD step is 49%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.5%. +78: Average load imbalance: 1.4%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: 78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.007 198.8 +78: Time: 0.027 0.013 198.4 78: (ns/day) (hour/ns) -78: Performance: 222.943 0.108 +78: Performance: 108.981 0.220 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (64 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (64 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (157 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (157 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (100 ms total) +78: [==========] 1 test from 1 test suite ran. (218 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.11 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.24 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -177078,7 +177071,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177105,9 +177098,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 197.044 0.122 +79: Performance: 129.362 0.186 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177126,7 +177119,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177153,9 +177146,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 342.160 0.070 +79: Performance: 184.482 0.130 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177184,7 +177177,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177211,9 +177204,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.007 0.007 99.3 79: (ns/day) (hour/ns) -79: Performance: 278.043 0.086 +79: Performance: 204.841 0.117 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177243,7 +177236,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177270,9 +177263,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 232.616 0.103 +79: Performance: 121.929 0.197 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -177302,7 +177295,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177329,9 +177322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.013 0.013 99.4 79: (ns/day) (hour/ns) -79: Performance: 223.599 0.107 +79: Performance: 110.954 0.216 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -177361,7 +177354,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177388,12 +177381,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 233.170 0.103 +79: Performance: 169.685 0.141 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (58 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (115 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -177421,7 +177414,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177448,9 +177441,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 228.993 0.105 +79: Performance: 108.906 0.220 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177477,7 +177470,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177504,9 +177497,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.008 0.008 98.8 79: (ns/day) (hour/ns) -79: Performance: 318.970 0.075 +79: Performance: 179.327 0.134 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177535,7 +177528,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177562,9 +177555,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.009 0.009 99.5 79: (ns/day) (hour/ns) -79: Performance: 334.397 0.072 +79: Performance: 156.055 0.154 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177594,7 +177587,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177621,9 +177614,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.0 79: (ns/day) (hour/ns) -79: Performance: 250.512 0.096 +79: Performance: 161.908 0.148 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -177653,7 +177646,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177680,9 +177673,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 183.789 0.131 +79: Performance: 138.909 0.173 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -177712,7 +177705,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177739,12 +177732,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.017 0.017 99.5 79: (ns/day) (hour/ns) -79: Performance: 267.922 0.090 +79: Performance: 86.501 0.277 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (56 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (110 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -177764,7 +177757,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177791,9 +177784,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.100 0.100 99.9 79: (ns/day) (hour/ns) -79: Performance: 240.949 0.100 +79: Performance: 14.738 1.628 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177812,7 +177805,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177839,9 +177832,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.026 0.026 99.7 79: (ns/day) (hour/ns) -79: Performance: 291.130 0.082 +79: Performance: 57.404 0.418 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177862,7 +177855,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177889,9 +177882,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.026 0.026 99.7 79: (ns/day) (hour/ns) -79: Performance: 237.916 0.101 +79: Performance: 56.045 0.428 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177913,7 +177906,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177940,9 +177933,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.036 0.036 99.8 79: (ns/day) (hour/ns) -79: Performance: 244.964 0.098 +79: Performance: 40.532 0.592 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -177964,7 +177957,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177991,9 +177984,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.056 0.056 99.9 79: (ns/day) (hour/ns) -79: Performance: 277.180 0.087 +79: Performance: 26.090 0.920 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -178015,7 +178008,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178042,12 +178035,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 277.242 0.087 +79: Performance: 119.765 0.200 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (55 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (310 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -178067,7 +178060,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178094,9 +178087,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.013 0.013 99.4 79: (ns/day) (hour/ns) -79: Performance: 256.073 0.094 +79: Performance: 114.913 0.209 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178115,7 +178108,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178142,9 +178135,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.008 0.008 99.2 79: (ns/day) (hour/ns) -79: Performance: 370.139 0.065 +79: Performance: 192.820 0.124 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178165,7 +178158,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178192,9 +178185,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.006 0.007 99.0 79: (ns/day) (hour/ns) -79: Performance: 323.238 0.074 +79: Performance: 225.324 0.107 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178216,7 +178209,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178243,9 +178236,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 204.759 0.117 +79: Performance: 91.047 0.264 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -178267,7 +178260,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178294,9 +178287,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.3 +79: Time: 0.009 0.009 99.2 79: (ns/day) (hour/ns) -79: Performance: 232.660 0.103 +79: Performance: 161.759 0.148 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -178318,7 +178311,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178345,12 +178338,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.2 79: (ns/day) (hour/ns) -79: Performance: 256.638 0.094 +79: Performance: 156.479 0.153 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (55 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (107 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -178365,7 +178358,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178393,9 +178386,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 245.393 0.098 +79: Performance: 152.076 0.158 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178409,7 +178402,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178437,9 +178430,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 363.371 0.066 +79: Performance: 189.399 0.127 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178463,7 +178456,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178491,9 +178484,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 392.870 0.061 +79: Performance: 176.942 0.136 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178518,7 +178511,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178546,9 +178539,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 251.473 0.095 +79: Performance: 157.066 0.153 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -178573,7 +178566,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178601,9 +178594,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.1 79: (ns/day) (hour/ns) -79: Performance: 255.945 0.094 +79: Performance: 164.682 0.146 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -178628,7 +178621,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178656,12 +178649,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.013 0.013 99.3 79: (ns/day) (hour/ns) -79: Performance: 187.543 0.128 +79: Performance: 114.159 0.210 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (55 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (110 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -178684,7 +178677,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178712,9 +178705,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 221.127 0.109 +79: Performance: 80.259 0.299 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178736,7 +178729,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178764,9 +178757,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.011 0.011 99.0 79: (ns/day) (hour/ns) -79: Performance: 305.434 0.079 +79: Performance: 137.381 0.175 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178790,7 +178783,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178818,9 +178811,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.007 0.007 98.7 79: (ns/day) (hour/ns) -79: Performance: 333.908 0.072 +79: Performance: 196.016 0.122 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178845,7 +178838,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178873,9 +178866,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.013 0.013 99.3 79: (ns/day) (hour/ns) -79: Performance: 231.453 0.104 +79: Performance: 114.335 0.210 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -178900,7 +178893,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178928,9 +178921,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.017 0.017 99.5 79: (ns/day) (hour/ns) -79: Performance: 229.573 0.105 +79: Performance: 84.878 0.283 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -178955,7 +178948,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178983,12 +178976,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 249.417 0.096 +79: Performance: 129.007 0.186 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (57 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (131 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -179003,7 +178996,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179031,9 +179024,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 206.891 0.116 +79: Performance: 105.110 0.228 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179047,7 +179040,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179075,9 +179068,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.021 0.021 99.7 79: (ns/day) (hour/ns) -79: Performance: 315.200 0.076 +79: Performance: 70.438 0.341 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179093,7 +179086,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179121,9 +179114,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 167.960 0.143 +79: Performance: 91.669 0.262 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179140,7 +179133,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179168,9 +179161,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.063 0.063 99.9 79: (ns/day) (hour/ns) -79: Performance: 253.470 0.095 +79: Performance: 23.391 1.026 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -179187,7 +179180,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179215,9 +179208,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 240.695 0.100 +79: Performance: 158.930 0.151 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -179234,7 +179227,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179262,12 +179255,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.008 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 216.831 0.111 +79: Performance: 176.158 0.136 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (61 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (177 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -179282,7 +179275,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179310,9 +179303,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 235.272 0.102 +79: Performance: 85.241 0.282 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179326,7 +179319,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179354,9 +179347,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.007 0.007 99.2 79: (ns/day) (hour/ns) -79: Performance: 315.750 0.076 +79: Performance: 197.297 0.122 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179372,7 +179365,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179400,9 +179393,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.008 0.008 99.1 79: (ns/day) (hour/ns) -79: Performance: 302.316 0.079 +79: Performance: 179.735 0.134 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179419,7 +179412,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179447,9 +179440,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 209.715 0.114 +79: Performance: 114.590 0.209 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -179466,7 +179459,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179494,9 +179487,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 214.535 0.112 +79: Performance: 155.657 0.154 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -179513,7 +179506,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179541,12 +179534,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 214.103 0.112 +79: Performance: 93.235 0.257 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (58 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (124 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -179566,7 +179559,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179594,9 +179587,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 207.204 0.116 +79: Performance: 138.633 0.173 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179615,7 +179608,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179643,9 +179636,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 297.887 0.081 +79: Performance: 150.962 0.159 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179674,7 +179667,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179702,9 +179695,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 310.937 0.077 +79: Performance: 117.515 0.204 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179734,7 +179727,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179762,9 +179755,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.011 0.011 99.1 79: (ns/day) (hour/ns) -79: Performance: 215.669 0.111 +79: Performance: 138.549 0.173 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -179794,7 +179787,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179822,9 +179815,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.024 0.024 99.7 79: (ns/day) (hour/ns) -79: Performance: 242.105 0.099 +79: Performance: 60.106 0.399 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -179854,7 +179847,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179882,12 +179875,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.035 0.035 99.8 79: (ns/day) (hour/ns) -79: Performance: 224.103 0.107 +79: Performance: 41.798 0.574 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (58 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (144 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -179915,7 +179908,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179943,9 +179936,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.012 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 218.507 0.110 +79: Performance: 117.407 0.204 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179972,7 +179965,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180000,9 +179993,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.042 0.042 99.8 79: (ns/day) (hour/ns) -79: Performance: 287.395 0.084 +79: Performance: 34.725 0.691 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180031,7 +180024,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180059,9 +180052,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.022 0.022 99.6 79: (ns/day) (hour/ns) -79: Performance: 348.548 0.069 +79: Performance: 67.440 0.356 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180091,7 +180084,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180119,9 +180112,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.011 0.011 99.3 79: (ns/day) (hour/ns) -79: Performance: 185.566 0.129 +79: Performance: 133.647 0.180 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -180151,7 +180144,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180179,9 +180172,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.006 99.5 +79: Time: 0.009 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 266.762 0.090 +79: Performance: 165.465 0.145 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -180211,7 +180204,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180239,12 +180232,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.008 0.009 99.3 79: (ns/day) (hour/ns) -79: Performance: 272.907 0.088 +79: Performance: 171.983 0.140 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (57 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (146 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -180264,7 +180257,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180292,9 +180285,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.5 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 244.023 0.098 +79: Performance: 118.243 0.203 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180313,7 +180306,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180341,9 +180334,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.018 0.018 99.5 79: (ns/day) (hour/ns) -79: Performance: 351.111 0.068 +79: Performance: 79.682 0.301 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180364,7 +180357,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180392,9 +180385,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 345.267 0.070 +79: Performance: 171.576 0.140 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180416,7 +180409,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180444,9 +180437,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 222.782 0.108 +79: Performance: 104.644 0.229 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -180468,7 +180461,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180496,9 +180489,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 288.107 0.083 +79: Performance: 108.862 0.220 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -180520,7 +180513,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180548,12 +180541,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.018 0.019 99.7 79: (ns/day) (hour/ns) -79: Performance: 284.685 0.084 +79: Performance: 79.337 0.303 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (54 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (130 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -180573,7 +180566,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180601,9 +180594,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.042 0.042 99.8 79: (ns/day) (hour/ns) -79: Performance: 221.246 0.108 +79: Performance: 34.936 0.687 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180622,7 +180615,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180650,9 +180643,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 307.032 0.078 +79: Performance: 159.518 0.150 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180673,7 +180666,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180701,9 +180694,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.3 +79: Time: 0.008 0.008 99.4 79: (ns/day) (hour/ns) -79: Performance: 361.813 0.066 +79: Performance: 174.511 0.138 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180725,7 +180718,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180753,9 +180746,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.009 0.009 99.2 79: (ns/day) (hour/ns) -79: Performance: 110.257 0.218 +79: Performance: 159.119 0.151 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -180777,7 +180770,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180805,9 +180798,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 221.397 0.108 +79: Performance: 83.230 0.288 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -180829,7 +180822,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180857,12 +180850,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 191.460 0.125 +79: Performance: 129.762 0.185 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (68 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (147 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -180877,7 +180870,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180905,9 +180898,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.010 0.010 99.5 79: (ns/day) (hour/ns) -79: Performance: 261.385 0.092 +79: Performance: 148.216 0.162 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180921,7 +180914,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180949,9 +180942,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.008 0.008 99.4 79: (ns/day) (hour/ns) -79: Performance: 351.311 0.068 +79: Performance: 173.915 0.138 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180975,7 +180968,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181003,9 +180996,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.4 +79: Time: 0.009 0.009 99.5 79: (ns/day) (hour/ns) -79: Performance: 399.287 0.060 +79: Performance: 162.510 0.148 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181030,7 +181023,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181058,9 +181051,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.6 +79: Time: 0.014 0.014 99.7 79: (ns/day) (hour/ns) -79: Performance: 283.285 0.085 +79: Performance: 107.669 0.223 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -181085,7 +181078,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181113,9 +181106,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 219.598 0.109 +79: Performance: 152.426 0.157 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -181140,7 +181133,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181168,12 +181161,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 256.232 0.094 +79: Performance: 116.376 0.206 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (53 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (109 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -181196,7 +181189,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181224,9 +181217,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 230.208 0.104 +79: Performance: 98.750 0.243 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181248,7 +181241,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181276,9 +181269,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.007 0.007 99.3 79: (ns/day) (hour/ns) -79: Performance: 335.289 0.072 +79: Performance: 197.994 0.121 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181302,7 +181295,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181330,9 +181323,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.007 0.007 98.9 79: (ns/day) (hour/ns) -79: Performance: 353.124 0.068 +79: Performance: 217.029 0.111 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181357,7 +181350,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181385,9 +181378,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 226.976 0.106 +79: Performance: 116.479 0.206 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -181412,7 +181405,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181440,9 +181433,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.010 0.010 99.5 79: (ns/day) (hour/ns) -79: Performance: 243.357 0.099 +79: Performance: 142.550 0.168 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -181467,7 +181460,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181495,12 +181488,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.014 0.014 99.4 79: (ns/day) (hour/ns) -79: Performance: 239.265 0.100 +79: Performance: 107.120 0.224 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (56 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (115 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -181515,7 +181508,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181543,9 +181536,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 229.470 0.105 +79: Performance: 113.845 0.211 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181559,7 +181552,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181587,9 +181580,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.007 0.007 99.3 79: (ns/day) (hour/ns) -79: Performance: 208.876 0.115 +79: Performance: 202.358 0.119 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181605,7 +181598,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181633,9 +181626,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.006 0.006 99.3 79: (ns/day) (hour/ns) -79: Performance: 347.801 0.069 +79: Performance: 233.418 0.103 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181652,7 +181645,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181680,9 +181673,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.014 0.014 99.6 79: (ns/day) (hour/ns) -79: Performance: 286.153 0.084 +79: Performance: 103.111 0.233 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -181699,7 +181692,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181727,9 +181720,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.020 0.020 99.7 79: (ns/day) (hour/ns) -79: Performance: 265.680 0.090 +79: Performance: 74.318 0.323 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -181746,7 +181739,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181774,12 +181767,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.3 +79: Time: 0.018 0.018 99.7 79: (ns/day) (hour/ns) -79: Performance: 251.443 0.095 +79: Performance: 81.711 0.294 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (56 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (122 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -181794,7 +181787,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181822,9 +181815,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 219.801 0.109 +79: Performance: 134.564 0.178 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181838,7 +181831,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181866,9 +181859,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.007 0.007 99.3 79: (ns/day) (hour/ns) -79: Performance: 337.142 0.071 +79: Performance: 210.640 0.114 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181884,7 +181877,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181912,9 +181905,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.004 0.004 99.5 +79: Time: 0.006 0.006 99.2 79: (ns/day) (hour/ns) -79: Performance: 330.274 0.073 +79: Performance: 237.723 0.101 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181931,7 +181924,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181959,9 +181952,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.5 +79: Time: 0.009 0.009 99.2 79: (ns/day) (hour/ns) -79: Performance: 310.014 0.077 +79: Performance: 161.433 0.149 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -181978,7 +181971,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182006,9 +181999,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.6 +79: Time: 0.018 0.018 99.7 79: (ns/day) (hour/ns) -79: Performance: 278.520 0.086 +79: Performance: 79.487 0.302 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -182025,7 +182018,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182053,12 +182046,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 250.951 0.096 +79: Performance: 144.398 0.166 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (53 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (108 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -182078,7 +182071,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182105,9 +182098,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.016 0.016 99.7 79: (ns/day) (hour/ns) -79: Performance: 183.679 0.131 +79: Performance: 89.521 0.268 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182126,7 +182119,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182153,9 +182146,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.8 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 239.135 0.100 +79: Performance: 166.372 0.144 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182184,7 +182177,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182211,9 +182204,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.7 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 284.725 0.084 +79: Performance: 64.213 0.374 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182243,7 +182236,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182270,9 +182263,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.012 0.012 99.6 79: (ns/day) (hour/ns) -79: Performance: 192.910 0.124 +79: Performance: 121.055 0.198 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -182302,7 +182295,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182329,9 +182322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.8 +79: Time: 0.012 0.012 99.6 79: (ns/day) (hour/ns) -79: Performance: 217.336 0.110 +79: Performance: 118.078 0.203 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -182361,7 +182354,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182388,12 +182381,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.9 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 123.357 0.195 +79: Performance: 111.999 0.214 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (67 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (139 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -182421,7 +182414,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182448,9 +182441,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.016 0.016 99.7 79: (ns/day) (hour/ns) -79: Performance: 172.876 0.139 +79: Performance: 90.449 0.265 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182477,7 +182470,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182504,9 +182497,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 115.709 0.207 +79: Performance: 112.885 0.213 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182535,7 +182528,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182562,9 +182555,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.7 +79: Time: 0.010 0.010 99.5 79: (ns/day) (hour/ns) -79: Performance: 256.927 0.093 +79: Performance: 153.131 0.157 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182594,7 +182587,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182621,9 +182614,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.018 0.018 99.7 79: (ns/day) (hour/ns) -79: Performance: 191.460 0.125 +79: Performance: 83.106 0.289 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -182653,7 +182646,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182680,9 +182673,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 183.706 0.131 +79: Performance: 66.474 0.361 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -182712,7 +182705,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182739,12 +182732,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.8 +79: Time: 0.014 0.014 99.6 79: (ns/day) (hour/ns) -79: Performance: 207.274 0.116 +79: Performance: 101.322 0.237 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (71 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (143 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -182764,7 +182757,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182791,9 +182784,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.014 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 171.327 0.140 +79: Performance: 101.199 0.237 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182812,7 +182805,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182839,9 +182832,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.8 +79: Time: 0.012 0.012 99.6 79: (ns/day) (hour/ns) -79: Performance: 207.833 0.115 +79: Performance: 120.611 0.199 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182862,7 +182855,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182889,9 +182882,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.8 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 221.063 0.109 +79: Performance: 138.316 0.174 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182913,7 +182906,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182940,9 +182933,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.8 +79: Time: 0.015 0.015 99.7 79: (ns/day) (hour/ns) -79: Performance: 197.436 0.122 +79: Performance: 100.719 0.238 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -182964,7 +182957,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182991,9 +182984,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.8 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 211.479 0.113 +79: Performance: 137.652 0.174 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -183015,7 +183008,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183042,12 +183035,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 184.206 0.130 +79: Performance: 100.611 0.239 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (66 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (125 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -183062,7 +183055,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183090,9 +183083,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.8 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 144.037 0.167 +79: Performance: 87.190 0.275 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183106,7 +183099,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183134,9 +183127,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.024 0.024 99.7 79: (ns/day) (hour/ns) -79: Performance: 257.421 0.093 +79: Performance: 62.004 0.387 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183160,7 +183153,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183188,9 +183181,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.016 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 225.003 0.107 +79: Performance: 88.962 0.270 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183215,7 +183208,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183243,9 +183236,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.033 0.033 99.8 79: (ns/day) (hour/ns) -79: Performance: 178.615 0.134 +79: Performance: 44.403 0.541 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -183270,7 +183263,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183298,9 +183291,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 219.347 0.109 +79: Performance: 89.654 0.268 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -183325,7 +183318,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183353,12 +183346,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.014 0.014 99.4 79: (ns/day) (hour/ns) -79: Performance: 205.820 0.117 +79: Performance: 107.400 0.223 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (66 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (167 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -183381,7 +183374,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183409,9 +183402,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 159.605 0.150 +79: Performance: 90.926 0.264 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183433,7 +183426,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183461,9 +183454,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.017 0.018 99.5 79: (ns/day) (hour/ns) -79: Performance: 242.286 0.099 +79: Performance: 83.587 0.287 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183487,7 +183480,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183515,9 +183508,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.027 0.027 99.7 79: (ns/day) (hour/ns) -79: Performance: 255.796 0.094 +79: Performance: 54.436 0.441 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183542,7 +183535,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183570,9 +183563,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 201.590 0.119 +79: Performance: 109.052 0.220 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -183597,7 +183590,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183625,9 +183618,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 166.886 0.144 +79: Performance: 106.320 0.226 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -183652,7 +183645,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183680,12 +183673,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 197.442 0.122 +79: Performance: 97.944 0.245 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (67 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (145 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -183700,7 +183693,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183728,9 +183721,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 168.617 0.142 +79: Performance: 97.787 0.245 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183744,7 +183737,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183772,9 +183765,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.012 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 244.759 0.098 +79: Performance: 126.221 0.190 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183790,7 +183783,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183818,9 +183811,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.011 0.011 99.3 79: (ns/day) (hour/ns) -79: Performance: 248.642 0.097 +79: Performance: 137.941 0.174 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183837,7 +183830,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183865,9 +183858,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 197.912 0.121 +79: Performance: 95.228 0.252 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -183884,7 +183877,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183912,9 +183905,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.7 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 226.176 0.106 +79: Performance: 85.041 0.282 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -183931,7 +183924,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183959,12 +183952,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.014 0.014 99.4 79: (ns/day) (hour/ns) -79: Performance: 210.885 0.114 +79: Performance: 103.670 0.232 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (64 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (141 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -183979,7 +183972,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184007,9 +184000,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 181.948 0.132 +79: Performance: 93.301 0.257 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184023,7 +184016,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184051,9 +184044,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 250.890 0.096 +79: Performance: 132.829 0.181 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184077,7 +184070,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184105,9 +184098,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.7 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 235.785 0.102 +79: Performance: 114.639 0.209 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184132,7 +184125,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184160,9 +184153,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 176.400 0.136 +79: Performance: 86.485 0.278 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -184187,7 +184180,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184215,9 +184208,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.020 0.020 99.7 79: (ns/day) (hour/ns) -79: Performance: 205.203 0.117 +79: Performance: 74.846 0.321 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -184242,7 +184235,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184270,12 +184263,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.014 0.014 99.6 79: (ns/day) (hour/ns) -79: Performance: 186.713 0.129 +79: Performance: 101.995 0.235 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (65 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (159 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -184296,7 +184289,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184324,9 +184317,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.031 0.031 99.7 79: (ns/day) (hour/ns) -79: Performance: 170.990 0.140 +79: Performance: 47.472 0.506 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184346,7 +184339,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184374,9 +184367,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 210.302 0.114 +79: Performance: 72.002 0.333 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184406,7 +184399,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184434,9 +184427,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 241.478 0.099 +79: Performance: 89.735 0.267 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184467,7 +184460,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184495,9 +184488,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 189.814 0.126 +79: Performance: 82.548 0.291 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -184528,7 +184521,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184556,9 +184549,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 165.283 0.145 +79: Performance: 98.532 0.244 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -184589,7 +184582,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184617,12 +184610,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.026 0.026 99.6 79: (ns/day) (hour/ns) -79: Performance: 190.943 0.126 +79: Performance: 56.804 0.423 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (69 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (193 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -184637,7 +184630,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184665,9 +184658,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 186.188 0.129 +79: Performance: 85.845 0.280 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184681,7 +184674,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184709,9 +184702,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.4 +79: Time: 0.030 0.030 99.7 79: (ns/day) (hour/ns) -79: Performance: 232.818 0.103 +79: Performance: 48.514 0.495 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184727,7 +184720,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184755,9 +184748,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.015 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 235.921 0.102 +79: Performance: 94.543 0.254 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184774,7 +184767,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184802,9 +184795,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.008 99.7 +79: Time: 0.046 0.046 99.8 79: (ns/day) (hour/ns) -79: Performance: 195.320 0.123 +79: Performance: 32.127 0.747 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -184821,7 +184814,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184849,9 +184842,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.8 +79: Time: 0.031 0.031 99.7 79: (ns/day) (hour/ns) -79: Performance: 175.972 0.136 +79: Performance: 47.235 0.508 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -184868,7 +184861,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184896,18 +184889,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.020 0.020 99.7 79: (ns/day) (hour/ns) -79: Performance: 185.031 0.130 +79: Performance: 74.243 0.323 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (67 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1524 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (325 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3754 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (1563 ms total) +79: [==========] 25 tests from 1 test suite ran. (3826 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 1.58 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 3.85 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -184936,7 +184929,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -184968,18 +184961,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 0.4%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: 80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 198.9 +80: Time: 0.031 0.016 198.4 80: (ns/day) (hour/ns) -80: Performance: 173.109 0.139 +80: Performance: 93.335 0.257 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184998,7 +184991,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185030,18 +185023,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 35 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.023 0.012 197.8 80: (ns/day) (hour/ns) -80: Performance: 296.982 0.081 +80: Performance: 124.431 0.193 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185070,7 +185063,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185101,19 +185094,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 5.1%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.1%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.8 +80: Time: 0.017 0.009 197.1 80: (ns/day) (hour/ns) -80: Performance: 236.941 0.101 +80: Performance: 171.602 0.140 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185143,7 +185137,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185174,19 +185168,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.5%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.2%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.6 +80: Time: 0.025 0.013 198.0 80: (ns/day) (hour/ns) -80: Performance: 259.919 0.092 +80: Performance: 115.877 0.207 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -185216,7 +185211,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185248,19 +185243,19 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.6%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.5%. +80: Average load imbalance: 5.7%. +80: The balanceable part of the MD step is 39%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.9 +80: Time: 0.046 0.023 199.3 80: (ns/day) (hour/ns) -80: Performance: 208.982 0.115 +80: Performance: 63.152 0.380 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -185290,7 +185285,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185322,21 +185317,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.032 0.016 198.9 80: (ns/day) (hour/ns) -80: Performance: 226.843 0.106 +80: Performance: 91.783 0.261 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (65 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (180 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185364,7 +185359,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185396,18 +185391,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 17%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 41 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.8 +80: Time: 0.048 0.024 199.3 80: (ns/day) (hour/ns) -80: Performance: 206.832 0.116 +80: Performance: 61.508 0.390 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185434,7 +185429,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185466,18 +185461,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.6%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 42 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.3 +80: Time: 0.017 0.008 198.1 80: (ns/day) (hour/ns) -80: Performance: 321.408 0.075 +80: Performance: 173.494 0.138 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185506,7 +185501,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185538,18 +185533,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.6%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.2 +80: Time: 0.042 0.021 199.1 80: (ns/day) (hour/ns) -80: Performance: 306.276 0.078 +80: Performance: 70.259 0.342 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185579,7 +185574,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185611,18 +185606,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 22%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.5 +80: Time: 0.028 0.014 198.5 80: (ns/day) (hour/ns) -80: Performance: 220.509 0.109 +80: Performance: 102.508 0.234 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -185652,7 +185647,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185684,18 +185679,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.024 0.012 198.7 80: (ns/day) (hour/ns) -80: Performance: 246.567 0.097 +80: Performance: 122.657 0.196 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -185725,7 +185720,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185757,21 +185752,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.6 +80: Time: 0.023 0.011 198.3 80: (ns/day) (hour/ns) -80: Performance: 239.270 0.100 +80: Performance: 128.666 0.187 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (61 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (161 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185791,7 +185786,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185823,19 +185818,24 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 3.7%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Average load imbalance: 20.5%. +80: The balanceable part of the MD step is 34%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 6.9%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.7 +80: Time: 0.036 0.018 199.1 80: (ns/day) (hour/ns) -80: Performance: 202.681 0.118 +80: Performance: 81.158 0.296 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185854,7 +185854,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185886,18 +185886,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.2 +80: Time: 0.016 0.008 198.3 80: (ns/day) (hour/ns) -80: Performance: 297.269 0.081 +80: Performance: 180.559 0.133 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185918,7 +185918,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185950,18 +185950,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 9.8%. +80: The balanceable part of the MD step is 19%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 197.7 +80: Time: 0.022 0.011 198.6 80: (ns/day) (hour/ns) -80: Performance: 303.500 0.079 +80: Performance: 133.104 0.180 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185983,7 +185983,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186015,18 +186015,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.5%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.7 +80: Time: 0.025 0.012 198.7 80: (ns/day) (hour/ns) -80: Performance: 228.077 0.105 +80: Performance: 117.983 0.203 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -186048,7 +186048,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186079,19 +186079,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 12.4%. +80: The balanceable part of the MD step is 25%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.3 +80: Time: 0.031 0.016 198.9 80: (ns/day) (hour/ns) -80: Performance: 230.389 0.104 +80: Performance: 93.201 0.258 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -186113,7 +186114,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186145,21 +186146,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 4.4%. +80: The balanceable part of the MD step is 26%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.6 +80: Time: 0.031 0.015 198.7 80: (ns/day) (hour/ns) -80: Performance: 230.950 0.104 +80: Performance: 95.660 0.251 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (62 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (146 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -186179,7 +186180,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186211,18 +186212,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.6 +80: Time: 0.030 0.015 197.9 80: (ns/day) (hour/ns) -80: Performance: 230.924 0.104 +80: Performance: 96.117 0.250 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186241,7 +186242,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186273,18 +186274,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.5%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.2 +80: Time: 0.018 0.009 197.9 80: (ns/day) (hour/ns) -80: Performance: 312.348 0.077 +80: Performance: 163.517 0.147 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186305,7 +186306,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186337,18 +186338,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.2 +80: Time: 0.033 0.017 198.2 80: (ns/day) (hour/ns) -80: Performance: 318.015 0.075 +80: Performance: 88.009 0.273 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186370,7 +186371,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186401,19 +186402,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.2%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.6 +80: Time: 0.033 0.017 198.4 80: (ns/day) (hour/ns) -80: Performance: 231.093 0.104 +80: Performance: 88.197 0.272 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -186435,7 +186437,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186467,18 +186469,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 1.0%. +80: The balanceable part of the MD step is 34%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.1 +80: Time: 0.063 0.032 199.4 80: (ns/day) (hour/ns) -80: Performance: 252.908 0.095 +80: Performance: 46.315 0.518 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -186500,7 +186502,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186531,22 +186533,28 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 29.6%. +80: The balanceable part of the MD step is 27%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 8.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 8.1 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.8 +80: Time: 0.049 0.024 199.2 80: (ns/day) (hour/ns) -80: Performance: 195.060 0.123 +80: Performance: 60.101 0.399 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (61 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (200 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186561,7 +186569,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186591,13 +186599,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.5 +80: Time: 0.060 0.031 196.6 80: (ns/day) (hour/ns) -80: Performance: 220.151 0.109 +80: Performance: 48.149 0.498 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186611,7 +186619,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186641,13 +186649,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 197.9 +80: Time: 0.029 0.015 196.8 80: (ns/day) (hour/ns) -80: Performance: 288.904 0.083 +80: Performance: 98.997 0.242 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186671,7 +186679,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186701,13 +186709,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 197.9 +80: Time: 0.034 0.017 198.8 80: (ns/day) (hour/ns) -80: Performance: 363.243 0.066 +80: Performance: 85.179 0.282 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186732,7 +186740,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186762,13 +186770,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.5 +80: Time: 0.046 0.023 198.9 80: (ns/day) (hour/ns) -80: Performance: 228.691 0.105 +80: Performance: 63.643 0.377 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -186793,7 +186801,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186827,9 +186835,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.7 +80: Time: 0.028 0.014 197.1 80: (ns/day) (hour/ns) -80: Performance: 229.650 0.105 +80: Performance: 102.559 0.234 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -186854,7 +186862,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186884,16 +186892,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.005 198.4 +80: Time: 0.040 0.020 198.9 80: (ns/day) (hour/ns) -80: Performance: 273.640 0.088 +80: Performance: 72.640 0.330 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (60 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (198 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186916,7 +186924,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -186946,13 +186954,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.6 +80: Time: 0.043 0.021 198.9 80: (ns/day) (hour/ns) -80: Performance: 214.479 0.112 +80: Performance: 68.547 0.350 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186974,7 +186982,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187004,13 +187012,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.0 +80: Time: 0.021 0.011 198.3 80: (ns/day) (hour/ns) -80: Performance: 306.056 0.078 +80: Performance: 136.809 0.175 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187034,7 +187042,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187064,13 +187072,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 197.1 +80: Time: 0.020 0.010 198.0 80: (ns/day) (hour/ns) -80: Performance: 329.223 0.073 +80: Performance: 146.325 0.164 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187095,7 +187103,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187125,13 +187133,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.0 +80: Time: 0.038 0.020 192.2 80: (ns/day) (hour/ns) -80: Performance: 256.062 0.094 +80: Performance: 74.336 0.323 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -187156,7 +187164,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187186,13 +187194,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.4 +80: Time: 0.048 0.024 198.7 80: (ns/day) (hour/ns) -80: Performance: 222.513 0.108 +80: Performance: 61.050 0.393 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -187217,7 +187225,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187251,12 +187259,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.5 +80: Time: 0.033 0.017 197.4 80: (ns/day) (hour/ns) -80: Performance: 191.892 0.125 +80: Performance: 88.910 0.270 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (63 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (192 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -187271,7 +187279,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187305,9 +187313,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.7 +80: Time: 0.034 0.017 198.6 80: (ns/day) (hour/ns) -80: Performance: 203.895 0.118 +80: Performance: 86.273 0.278 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187321,7 +187329,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187351,13 +187359,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 197.7 +80: Time: 0.060 0.030 198.9 80: (ns/day) (hour/ns) -80: Performance: 304.475 0.079 +80: Performance: 48.502 0.495 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187373,7 +187381,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187407,9 +187415,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 197.2 +80: Time: 0.018 0.009 197.4 80: (ns/day) (hour/ns) -80: Performance: 317.344 0.076 +80: Performance: 164.105 0.146 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187426,7 +187434,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187456,13 +187464,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.1 +80: Time: 0.051 0.025 199.2 80: (ns/day) (hour/ns) -80: Performance: 241.483 0.099 +80: Performance: 57.731 0.416 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -187479,7 +187487,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187509,13 +187517,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.6 +80: Time: 0.042 0.021 198.0 80: (ns/day) (hour/ns) -80: Performance: 228.946 0.105 +80: Performance: 68.938 0.348 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -187532,7 +187540,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187562,16 +187570,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.4 +80: Time: 0.061 0.030 199.1 80: (ns/day) (hour/ns) -80: Performance: 247.757 0.097 +80: Performance: 48.226 0.498 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (62 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (244 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187586,7 +187594,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187616,13 +187624,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.6 +80: Time: 0.066 0.033 197.3 80: (ns/day) (hour/ns) -80: Performance: 222.742 0.108 +80: Performance: 44.098 0.544 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187636,7 +187644,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187666,13 +187674,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 36 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.6 +80: Time: 0.044 0.022 198.9 80: (ns/day) (hour/ns) -80: Performance: 216.552 0.111 +80: Performance: 66.868 0.359 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187688,7 +187696,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187718,13 +187726,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.0 +80: Time: 0.033 0.016 198.8 80: (ns/day) (hour/ns) -80: Performance: 335.727 0.071 +80: Performance: 89.786 0.267 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187741,7 +187749,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187771,13 +187779,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.4 +80: Time: 0.030 0.015 198.4 80: (ns/day) (hour/ns) -80: Performance: 250.946 0.096 +80: Performance: 97.719 0.246 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -187794,7 +187802,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187824,13 +187832,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 69 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.2 +80: Time: 0.065 0.033 199.4 80: (ns/day) (hour/ns) -80: Performance: 233.422 0.103 +80: Performance: 44.823 0.535 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -187847,7 +187855,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187877,16 +187885,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.1 +80: Time: 1.492 0.746 200.0 80: (ns/day) (hour/ns) -80: Performance: 248.271 0.097 +80: Performance: 1.968 12.195 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (62 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1103 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187906,7 +187914,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187936,13 +187944,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.3 +80: Time: 4.407 2.204 200.0 80: (ns/day) (hour/ns) -80: Performance: 215.011 0.112 +80: Performance: 0.667 36.008 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187961,7 +187969,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187991,13 +187999,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.0 +80: Time: 3.272 1.636 200.0 80: (ns/day) (hour/ns) -80: Performance: 338.373 0.071 +80: Performance: 0.898 26.731 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188026,7 +188034,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188056,13 +188064,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.3 +80: Time: 1.582 0.791 200.0 80: (ns/day) (hour/ns) -80: Performance: 320.023 0.075 +80: Performance: 1.857 12.926 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188092,7 +188100,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188122,13 +188130,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.5 +80: Time: 1.993 0.997 200.0 80: (ns/day) (hour/ns) -80: Performance: 255.855 0.094 +80: Performance: 1.474 16.284 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -188158,7 +188166,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188188,13 +188196,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.7 +80: Time: 1.036 0.518 199.9 80: (ns/day) (hour/ns) -80: Performance: 241.280 0.099 +80: Performance: 2.835 8.465 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -188224,7 +188232,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188254,16 +188262,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.6 +80: Time: 0.043 0.021 199.3 80: (ns/day) (hour/ns) -80: Performance: 228.619 0.105 +80: Performance: 68.812 0.349 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (59 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7069 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -188291,7 +188299,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188325,9 +188333,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.6 +80: Time: 0.035 0.017 198.5 80: (ns/day) (hour/ns) -80: Performance: 213.898 0.112 +80: Performance: 84.033 0.286 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188354,7 +188362,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188384,13 +188392,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 197.9 +80: Time: 0.053 0.027 198.8 80: (ns/day) (hour/ns) -80: Performance: 266.964 0.090 +80: Performance: 55.344 0.434 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188419,7 +188427,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188449,13 +188457,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.2 +80: Time: 0.029 0.015 198.8 80: (ns/day) (hour/ns) -80: Performance: 300.935 0.080 +80: Performance: 99.180 0.242 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188485,7 +188493,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188515,13 +188523,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.005 198.4 +80: Time: 0.079 0.040 196.6 80: (ns/day) (hour/ns) -80: Performance: 267.875 0.090 +80: Performance: 36.548 0.657 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -188551,7 +188559,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188585,9 +188593,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.028 0.014 196.1 80: (ns/day) (hour/ns) -80: Performance: 236.646 0.101 +80: Performance: 104.078 0.231 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -188617,7 +188625,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188647,16 +188655,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.2 +80: Time: 0.265 0.133 199.2 80: (ns/day) (hour/ns) -80: Performance: 237.366 0.101 +80: Performance: 11.025 2.177 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (62 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (371 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188676,7 +188684,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188706,13 +188714,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 198.7 +80: Time: 0.026 0.014 183.6 80: (ns/day) (hour/ns) -80: Performance: 197.924 0.121 +80: Performance: 102.145 0.235 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188731,7 +188739,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188761,13 +188769,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 197.8 +80: Time: 0.030 0.016 190.6 80: (ns/day) (hour/ns) -80: Performance: 299.327 0.080 +80: Performance: 92.053 0.261 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188788,7 +188796,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188818,13 +188826,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 197.4 +80: Time: 0.029 0.015 198.1 80: (ns/day) (hour/ns) -80: Performance: 351.031 0.068 +80: Performance: 99.602 0.241 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188846,7 +188854,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188880,9 +188888,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.4 +80: Time: 0.030 0.015 198.5 80: (ns/day) (hour/ns) -80: Performance: 251.926 0.095 +80: Performance: 97.670 0.246 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -188904,7 +188912,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188934,13 +188942,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.4 +80: Time: 0.032 0.016 198.4 80: (ns/day) (hour/ns) -80: Performance: 243.796 0.098 +80: Performance: 90.845 0.264 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -188962,7 +188970,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188992,16 +189000,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.035 0.018 198.7 80: (ns/day) (hour/ns) -80: Performance: 244.308 0.098 +80: Performance: 82.479 0.291 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (61 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (188 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -189021,7 +189029,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189051,13 +189059,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.7 +80: Time: 0.025 0.012 198.5 80: (ns/day) (hour/ns) -80: Performance: 223.218 0.108 +80: Performance: 118.043 0.203 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189076,7 +189084,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189106,13 +189114,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 197.8 +80: Time: 0.023 0.012 198.5 80: (ns/day) (hour/ns) -80: Performance: 347.056 0.069 +80: Performance: 127.340 0.188 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189133,7 +189141,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189163,13 +189171,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.0 +80: Time: 0.021 0.010 198.2 80: (ns/day) (hour/ns) -80: Performance: 327.265 0.073 +80: Performance: 140.513 0.171 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189191,7 +189199,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189221,13 +189229,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.4 +80: Time: 0.028 0.014 197.8 80: (ns/day) (hour/ns) -80: Performance: 249.725 0.096 +80: Performance: 102.918 0.233 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -189249,7 +189257,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189279,13 +189287,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.6 +80: Time: 0.035 0.017 198.9 80: (ns/day) (hour/ns) -80: Performance: 219.809 0.109 +80: Performance: 84.415 0.284 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -189307,7 +189315,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189337,16 +189345,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.4 +80: Time: 0.032 0.016 198.7 80: (ns/day) (hour/ns) -80: Performance: 249.124 0.096 +80: Performance: 91.315 0.263 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (59 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (179 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -189361,7 +189369,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189395,9 +189403,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.9 +80: Time: 0.027 0.014 198.3 80: (ns/day) (hour/ns) -80: Performance: 206.624 0.116 +80: Performance: 107.732 0.223 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189411,7 +189419,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189441,13 +189449,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.4 +80: Time: 0.026 0.013 198.9 80: (ns/day) (hour/ns) -80: Performance: 298.370 0.080 +80: Performance: 111.327 0.216 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189471,7 +189479,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189505,9 +189513,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 198.3 +80: Time: 0.021 0.010 198.8 80: (ns/day) (hour/ns) -80: Performance: 332.161 0.072 +80: Performance: 140.406 0.171 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189532,7 +189540,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189562,13 +189570,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.9 +80: Time: 0.042 0.021 199.1 80: (ns/day) (hour/ns) -80: Performance: 237.329 0.101 +80: Performance: 70.404 0.341 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -189593,7 +189601,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189623,13 +189631,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.6 +80: Time: 0.040 0.020 198.9 80: (ns/day) (hour/ns) -80: Performance: 220.506 0.109 +80: Performance: 73.112 0.328 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -189654,7 +189662,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189684,16 +189692,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.033 0.017 198.6 80: (ns/day) (hour/ns) -80: Performance: 236.455 0.101 +80: Performance: 88.601 0.271 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (62 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (166 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189716,7 +189724,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189750,9 +189758,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.7 +80: Time: 0.028 0.014 198.5 80: (ns/day) (hour/ns) -80: Performance: 217.966 0.110 +80: Performance: 104.206 0.230 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189774,7 +189782,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189804,13 +189812,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.5 +80: Time: 0.019 0.010 197.2 80: (ns/day) (hour/ns) -80: Performance: 233.754 0.103 +80: Performance: 154.277 0.156 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189834,7 +189842,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189864,13 +189872,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 198.7 +80: Time: 0.026 0.013 198.8 80: (ns/day) (hour/ns) -80: Performance: 199.527 0.120 +80: Performance: 112.730 0.213 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189895,7 +189903,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189925,13 +189933,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 198.3 +80: Time: 0.031 0.016 198.6 80: (ns/day) (hour/ns) -80: Performance: 246.527 0.097 +80: Performance: 94.592 0.254 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -189956,7 +189964,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189986,13 +189994,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.028 0.014 198.9 80: (ns/day) (hour/ns) -80: Performance: 228.115 0.105 +80: Performance: 103.371 0.232 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -190017,7 +190025,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190047,16 +190055,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.9 +80: Time: 0.030 0.015 198.8 80: (ns/day) (hour/ns) -80: Performance: 225.188 0.107 +80: Performance: 98.971 0.242 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (66 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (158 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -190071,7 +190079,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190101,13 +190109,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.9 +80: Time: 0.040 0.020 199.0 80: (ns/day) (hour/ns) -80: Performance: 202.040 0.119 +80: Performance: 73.089 0.328 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190121,7 +190129,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190151,13 +190159,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 199.0 +80: Time: 0.021 0.011 198.4 80: (ns/day) (hour/ns) -80: Performance: 204.674 0.117 +80: Performance: 137.842 0.174 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190173,7 +190181,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190203,13 +190211,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 198.4 +80: Time: 0.019 0.009 198.2 80: (ns/day) (hour/ns) -80: Performance: 325.398 0.074 +80: Performance: 155.838 0.154 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190226,7 +190234,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190260,9 +190268,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 199.0 +80: Time: 0.026 0.013 197.6 80: (ns/day) (hour/ns) -80: Performance: 188.888 0.127 +80: Performance: 113.431 0.212 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -190279,7 +190287,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190309,13 +190317,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.005 198.6 +80: Time: 0.037 0.019 199.1 80: (ns/day) (hour/ns) -80: Performance: 268.435 0.089 +80: Performance: 78.282 0.307 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -190332,7 +190340,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190362,16 +190370,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.031 0.016 198.8 80: (ns/day) (hour/ns) -80: Performance: 227.748 0.105 +80: Performance: 94.417 0.254 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (64 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (169 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -190386,7 +190394,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190420,9 +190428,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 199.0 +80: Time: 0.029 0.014 198.7 80: (ns/day) (hour/ns) -80: Performance: 188.472 0.127 +80: Performance: 101.947 0.235 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190436,7 +190444,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190466,13 +190474,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.6 +80: Time: 0.033 0.017 199.2 80: (ns/day) (hour/ns) -80: Performance: 286.506 0.084 +80: Performance: 87.401 0.275 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190488,7 +190496,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190518,13 +190526,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 196.9 +80: Time: 0.034 0.017 199.0 80: (ns/day) (hour/ns) -80: Performance: 356.052 0.067 +80: Performance: 85.442 0.281 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190541,7 +190549,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190571,13 +190579,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.8 +80: Time: 0.034 0.017 198.9 80: (ns/day) (hour/ns) -80: Performance: 228.195 0.105 +80: Performance: 86.433 0.278 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -190594,7 +190602,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190624,13 +190632,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.9 +80: Time: 0.051 0.026 199.2 80: (ns/day) (hour/ns) -80: Performance: 233.586 0.103 +80: Performance: 57.010 0.421 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -190647,7 +190655,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190677,16 +190685,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 198.7 +80: Time: 0.069 0.035 199.4 80: (ns/day) (hour/ns) -80: Performance: 255.812 0.094 +80: Performance: 42.304 0.567 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (61 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (191 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190706,7 +190714,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -190738,15 +190746,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 0.1%. +80: The balanceable part of the MD step is 62%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.3 +80: Time: 0.053 0.027 199.1 80: (ns/day) (hour/ns) -80: Performance: 170.495 0.141 +80: Performance: 55.311 0.434 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190765,7 +190773,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -190797,15 +190805,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 1.0%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.7 +80: Time: 0.035 0.018 198.3 80: (ns/day) (hour/ns) -80: Performance: 220.529 0.109 +80: Performance: 82.690 0.290 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190834,7 +190842,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -190866,15 +190874,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.2%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.0 +80: Time: 0.030 0.015 198.1 80: (ns/day) (hour/ns) -80: Performance: 183.578 0.131 +80: Performance: 95.910 0.250 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190904,7 +190912,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -190935,16 +190943,17 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 14.8%. +80: The balanceable part of the MD step is 22%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.1 +80: Time: 0.042 0.021 198.6 80: (ns/day) (hour/ns) -80: Performance: 176.894 0.136 +80: Performance: 69.242 0.347 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -190974,7 +190983,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191006,15 +191015,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 15%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.1 +80: Time: 0.039 0.020 198.2 80: (ns/day) (hour/ns) -80: Performance: 170.027 0.141 +80: Performance: 74.130 0.324 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -191044,7 +191053,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191075,19 +191084,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 11.7%. +80: The balanceable part of the MD step is 24%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.0 +80: Time: 0.041 0.021 198.3 80: (ns/day) (hour/ns) -80: Performance: 179.544 0.134 +80: Performance: 70.683 0.340 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (73 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (196 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -191115,7 +191125,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191147,15 +191157,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 33%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.4 +80: Time: 0.043 0.022 198.5 80: (ns/day) (hour/ns) -80: Performance: 172.619 0.139 +80: Performance: 68.041 0.353 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191182,7 +191192,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191214,15 +191224,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 0.8%. +80: The balanceable part of the MD step is 61%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 197.9 +80: Time: 0.043 0.022 198.5 80: (ns/day) (hour/ns) -80: Performance: 198.473 0.121 +80: Performance: 67.396 0.356 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191251,7 +191261,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191282,16 +191292,17 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 17.4%. +80: The balanceable part of the MD step is 23%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.8 +80: Time: 0.038 0.019 197.6 80: (ns/day) (hour/ns) -80: Performance: 201.815 0.119 +80: Performance: 77.303 0.310 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191321,7 +191332,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191353,15 +191364,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 1.1%. +80: The balanceable part of the MD step is 28%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.1 +80: Time: 0.037 0.019 197.9 80: (ns/day) (hour/ns) -80: Performance: 170.020 0.141 +80: Performance: 78.089 0.307 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -191391,7 +191402,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191423,15 +191434,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.1 +80: Time: 0.037 0.019 197.9 80: (ns/day) (hour/ns) -80: Performance: 177.477 0.135 +80: Performance: 79.216 0.303 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -191461,7 +191472,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191493,18 +191504,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 2.6%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 197.8 +80: Time: 0.069 0.034 199.1 80: (ns/day) (hour/ns) -80: Performance: 173.945 0.138 +80: Performance: 42.638 0.563 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (73 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (216 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -191524,7 +191535,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191556,15 +191567,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 0.1%. +80: The balanceable part of the MD step is 63%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.2 +80: Time: 0.048 0.024 198.8 80: (ns/day) (hour/ns) -80: Performance: 192.476 0.125 +80: Performance: 61.144 0.393 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191583,7 +191594,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191615,15 +191626,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: Average load imbalance: 4.5%. +80: The balanceable part of the MD step is 19%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.6 +80: Time: 0.041 0.020 198.6 80: (ns/day) (hour/ns) -80: Performance: 238.565 0.101 +80: Performance: 71.758 0.334 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191644,7 +191655,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191676,15 +191687,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 1.1%. +80: The balanceable part of the MD step is 16%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 197.5 +80: Time: 0.029 0.015 198.1 80: (ns/day) (hour/ns) -80: Performance: 229.894 0.104 +80: Performance: 99.924 0.240 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191706,7 +191717,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191738,15 +191749,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 13.5%. +80: The balanceable part of the MD step is 13%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 198.1 +80: Time: 0.038 0.019 198.3 80: (ns/day) (hour/ns) -80: Performance: 175.728 0.137 +80: Performance: 77.369 0.310 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -191768,7 +191779,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191800,15 +191811,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 25%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.3 +80: Time: 0.046 0.023 198.3 80: (ns/day) (hour/ns) -80: Performance: 160.324 0.150 +80: Performance: 63.994 0.375 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -191830,7 +191841,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191862,18 +191873,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. +80: Average load imbalance: 1.5%. 80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.1 +80: Time: 0.040 0.020 198.3 80: (ns/day) (hour/ns) -80: Performance: 179.176 0.134 +80: Performance: 73.452 0.327 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (70 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (195 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191888,7 +191899,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -191919,9 +191930,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.3 +80: Time: 0.043 0.022 197.7 80: (ns/day) (hour/ns) -80: Performance: 167.310 0.143 +80: Performance: 67.986 0.353 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191935,7 +191946,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -191966,9 +191977,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 197.8 +80: Time: 0.030 0.015 197.6 80: (ns/day) (hour/ns) -80: Performance: 197.401 0.122 +80: Performance: 95.865 0.250 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191992,7 +192003,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192023,9 +192034,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.3 +80: Time: 0.045 0.023 198.3 80: (ns/day) (hour/ns) -80: Performance: 244.886 0.098 +80: Performance: 64.346 0.373 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192050,7 +192061,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192081,9 +192092,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.2 +80: Time: 0.051 0.026 198.6 80: (ns/day) (hour/ns) -80: Performance: 167.155 0.144 +80: Performance: 57.046 0.421 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -192108,7 +192119,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192139,9 +192150,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.2 +80: Time: 0.035 0.018 197.5 80: (ns/day) (hour/ns) -80: Performance: 164.781 0.146 +80: Performance: 83.741 0.287 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -192166,7 +192177,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192197,12 +192208,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.9 +80: Time: 0.038 0.019 198.2 80: (ns/day) (hour/ns) -80: Performance: 179.040 0.134 +80: Performance: 76.551 0.314 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (74 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (201 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -192225,7 +192236,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192256,9 +192267,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.032 0.016 198.3 80: (ns/day) (hour/ns) -80: Performance: 63.536 0.378 +80: Performance: 90.969 0.264 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192280,7 +192291,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192311,9 +192322,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.5 +80: Time: 0.024 0.012 196.5 80: (ns/day) (hour/ns) -80: Performance: 216.010 0.111 +80: Performance: 121.646 0.197 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192337,7 +192348,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192368,9 +192379,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.3 +80: Time: 0.027 0.014 197.1 80: (ns/day) (hour/ns) -80: Performance: 237.425 0.101 +80: Performance: 107.954 0.222 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192395,7 +192406,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192426,9 +192437,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.0 +80: Time: 0.041 0.021 198.5 80: (ns/day) (hour/ns) -80: Performance: 179.090 0.134 +80: Performance: 70.994 0.338 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -192453,7 +192464,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192484,9 +192495,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 198.0 +80: Time: 0.092 0.046 199.3 80: (ns/day) (hour/ns) -80: Performance: 173.900 0.138 +80: Performance: 31.869 0.753 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -192511,7 +192522,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192542,12 +192553,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.9 +80: Time: 0.066 0.033 199.0 80: (ns/day) (hour/ns) -80: Performance: 185.918 0.129 +80: Performance: 44.374 0.541 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (86 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (217 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -192562,7 +192573,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192593,9 +192604,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.2 +80: Time: 0.064 0.032 198.9 80: (ns/day) (hour/ns) -80: Performance: 177.536 0.135 +80: Performance: 45.703 0.525 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192609,7 +192620,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192640,9 +192651,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.0 +80: Time: 0.069 0.035 198.6 80: (ns/day) (hour/ns) -80: Performance: 236.405 0.102 +80: Performance: 42.419 0.566 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192658,7 +192669,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192689,9 +192700,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.4 +80: Time: 0.041 0.021 197.9 80: (ns/day) (hour/ns) -80: Performance: 220.446 0.109 +80: Performance: 71.513 0.336 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192708,7 +192719,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192739,9 +192750,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.5 +80: Time: 0.043 0.022 198.1 80: (ns/day) (hour/ns) -80: Performance: 219.809 0.109 +80: Performance: 68.202 0.352 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -192758,7 +192769,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192789,9 +192800,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.1 +80: Time: 0.040 0.020 198.5 80: (ns/day) (hour/ns) -80: Performance: 167.307 0.143 +80: Performance: 72.794 0.330 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -192808,7 +192819,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192839,12 +192850,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.5 +80: Time: 0.049 0.025 198.6 80: (ns/day) (hour/ns) -80: Performance: 136.682 0.176 +80: Performance: 59.826 0.401 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (78 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (220 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192859,7 +192870,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192890,9 +192901,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.2 +80: Time: 0.056 0.028 198.4 80: (ns/day) (hour/ns) -80: Performance: 81.463 0.295 +80: Performance: 52.182 0.460 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192906,7 +192917,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192937,9 +192948,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.4 +80: Time: 0.030 0.015 197.8 80: (ns/day) (hour/ns) -80: Performance: 236.814 0.101 +80: Performance: 95.615 0.251 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192963,7 +192974,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192994,9 +193005,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.3 +80: Time: 0.045 0.023 198.3 80: (ns/day) (hour/ns) -80: Performance: 244.318 0.098 +80: Performance: 64.413 0.373 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193021,7 +193032,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193052,9 +193063,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 196.4 +80: Time: 0.049 0.025 197.7 80: (ns/day) (hour/ns) -80: Performance: 187.557 0.128 +80: Performance: 59.423 0.404 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -193079,7 +193090,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193110,9 +193121,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.7 +80: Time: 0.040 0.020 198.5 80: (ns/day) (hour/ns) -80: Performance: 213.155 0.113 +80: Performance: 72.073 0.333 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -193137,7 +193148,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193168,12 +193179,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.7 +80: Time: 0.045 0.023 198.3 80: (ns/day) (hour/ns) -80: Performance: 172.733 0.139 +80: Performance: 65.149 0.368 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (79 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (202 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -193194,7 +193205,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193225,9 +193236,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.1 +80: Time: 0.051 0.026 198.7 80: (ns/day) (hour/ns) -80: Performance: 177.288 0.135 +80: Performance: 57.227 0.419 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193247,7 +193258,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193278,9 +193289,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.1 +80: Time: 0.041 0.021 197.8 80: (ns/day) (hour/ns) -80: Performance: 82.885 0.290 +80: Performance: 71.351 0.336 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193310,7 +193321,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193341,9 +193352,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.5 +80: Time: 0.049 0.025 198.3 80: (ns/day) (hour/ns) -80: Performance: 218.074 0.110 +80: Performance: 59.623 0.403 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193374,7 +193385,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193405,9 +193416,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.6 +80: Time: 0.047 0.024 198.5 80: (ns/day) (hour/ns) -80: Performance: 207.284 0.116 +80: Performance: 62.123 0.386 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -193438,7 +193449,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193469,9 +193480,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.0 +80: Time: 0.088 0.044 199.2 80: (ns/day) (hour/ns) -80: Performance: 168.035 0.143 +80: Performance: 33.233 0.722 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -193502,7 +193513,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193533,12 +193544,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.2 +80: Time: 0.063 0.032 198.5 80: (ns/day) (hour/ns) -80: Performance: 176.256 0.136 +80: Performance: 46.314 0.518 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (82 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (255 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -193553,7 +193564,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193584,9 +193595,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.4 +80: Time: 0.064 0.032 198.3 80: (ns/day) (hour/ns) -80: Performance: 158.700 0.151 +80: Performance: 45.723 0.525 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193600,7 +193611,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193631,9 +193642,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.7 +80: Time: 0.041 0.021 198.3 80: (ns/day) (hour/ns) -80: Performance: 202.215 0.119 +80: Performance: 71.235 0.337 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193649,7 +193660,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193680,9 +193691,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.4 +80: Time: 0.044 0.022 198.6 80: (ns/day) (hour/ns) -80: Performance: 200.488 0.120 +80: Performance: 65.588 0.366 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193699,7 +193710,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193730,9 +193741,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 197.6 +80: Time: 0.055 0.028 198.8 80: (ns/day) (hour/ns) -80: Performance: 180.071 0.133 +80: Performance: 52.907 0.454 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -193749,7 +193760,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193780,9 +193791,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.2 +80: Time: 0.057 0.029 198.8 80: (ns/day) (hour/ns) -80: Performance: 159.110 0.151 +80: Performance: 51.388 0.467 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -193799,7 +193810,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193830,18 +193841,18 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 198.0 +80: Time: 0.084 0.042 199.1 80: (ns/day) (hour/ns) -80: Performance: 173.903 0.138 +80: Performance: 34.970 0.686 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (75 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1689 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (273 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (12901 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (1723 ms total) +80: [==========] 25 tests from 1 test suite ran. (12959 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.74 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 12.98 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -193877,7 +193888,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -193906,9 +193917,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.022 0.022 99.7 81: (ns/day) (hour/ns) -81: Performance: 203.038 0.118 +81: Performance: 67.414 0.356 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193934,7 +193945,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -193963,9 +193974,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.064 0.064 99.9 81: (ns/day) (hour/ns) -81: Performance: 220.061 0.109 +81: Performance: 23.067 1.040 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194001,7 +194012,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194030,9 +194041,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.017 0.017 99.6 81: (ns/day) (hour/ns) -81: Performance: 292.873 0.082 +81: Performance: 87.697 0.274 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194069,7 +194080,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194098,9 +194109,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.359 0.359 100.0 81: (ns/day) (hour/ns) -81: Performance: 219.285 0.109 +81: Performance: 4.088 5.871 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -194137,7 +194148,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194166,9 +194177,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 234.021 0.103 +81: Performance: 109.356 0.219 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -194205,7 +194216,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194234,12 +194245,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.013 0.014 99.3 81: (ns/day) (hour/ns) -81: Performance: 229.138 0.105 +81: Performance: 108.054 0.222 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1471 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3632 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -194266,7 +194277,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194295,9 +194306,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.015 0.015 99.4 81: (ns/day) (hour/ns) -81: Performance: 230.803 0.104 +81: Performance: 99.040 0.242 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194323,7 +194334,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194352,9 +194363,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.3 +81: Time: 0.008 0.008 99.1 81: (ns/day) (hour/ns) -81: Performance: 263.566 0.091 +81: Performance: 190.024 0.126 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194382,7 +194393,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194411,9 +194422,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.011 0.011 99.2 81: (ns/day) (hour/ns) -81: Performance: 265.268 0.090 +81: Performance: 132.083 0.182 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194442,7 +194453,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194471,9 +194482,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.013 0.013 99.1 81: (ns/day) (hour/ns) -81: Performance: 227.043 0.106 +81: Performance: 116.290 0.206 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -194502,7 +194513,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194531,9 +194542,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.818 0.819 100.0 81: (ns/day) (hour/ns) -81: Performance: 233.923 0.103 +81: Performance: 1.794 13.375 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -194562,7 +194573,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194591,12 +194602,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.664 0.664 100.0 81: (ns/day) (hour/ns) -81: Performance: 215.526 0.111 +81: Performance: 2.213 10.845 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1427 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4759 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -194623,7 +194634,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194652,9 +194663,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.5 +81: Time: 0.916 0.916 100.0 81: (ns/day) (hour/ns) -81: Performance: 190.778 0.126 +81: Performance: 1.603 14.974 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194680,7 +194691,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194709,9 +194720,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.458 0.458 100.0 81: (ns/day) (hour/ns) -81: Performance: 294.062 0.082 +81: Performance: 3.205 7.488 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194739,7 +194750,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194768,9 +194779,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.012 0.012 99.2 81: (ns/day) (hour/ns) -81: Performance: 286.606 0.084 +81: Performance: 118.067 0.203 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194799,7 +194810,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194828,9 +194839,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.564 0.564 100.0 81: (ns/day) (hour/ns) -81: Performance: 214.677 0.112 +81: Performance: 2.604 9.218 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -194859,7 +194870,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194888,9 +194899,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.525 0.525 100.0 81: (ns/day) (hour/ns) -81: Performance: 165.305 0.145 +81: Performance: 2.797 8.582 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -194919,7 +194930,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194948,12 +194959,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.654 0.654 100.0 81: (ns/day) (hour/ns) -81: Performance: 244.274 0.098 +81: Performance: 2.247 10.683 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1427 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (6192 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194975,7 +194986,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195005,9 +195016,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.5 +81: Time: 0.718 0.718 100.0 81: (ns/day) (hour/ns) -81: Performance: 183.422 0.131 +81: Performance: 2.045 11.737 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195028,7 +195039,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195058,9 +195069,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.455 0.455 100.0 81: (ns/day) (hour/ns) -81: Performance: 211.915 0.113 +81: Performance: 3.231 7.428 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195091,7 +195102,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195121,9 +195132,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.302 0.303 100.0 81: (ns/day) (hour/ns) -81: Performance: 221.700 0.108 +81: Performance: 4.854 4.944 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195155,7 +195166,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195185,9 +195196,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.466 0.466 100.0 81: (ns/day) (hour/ns) -81: Performance: 212.779 0.113 +81: Performance: 3.149 7.622 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -195219,7 +195230,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195249,9 +195260,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.866 0.866 100.0 81: (ns/day) (hour/ns) -81: Performance: 238.894 0.100 +81: Performance: 1.695 14.157 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -195283,7 +195294,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195313,12 +195324,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.476 0.476 100.0 81: (ns/day) (hour/ns) -81: Performance: 219.277 0.109 +81: Performance: 3.088 7.773 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1435 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7298 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -195340,7 +195351,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195370,9 +195381,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.043 0.043 98.9 81: (ns/day) (hour/ns) -81: Performance: 233.100 0.103 +81: Performance: 33.781 0.710 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195393,7 +195404,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195423,9 +195434,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.033 0.033 99.8 81: (ns/day) (hour/ns) -81: Performance: 294.385 0.082 +81: Performance: 44.852 0.535 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195448,7 +195459,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195478,9 +195489,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.004 98.7 +81: Time: 0.142 0.142 99.9 81: (ns/day) (hour/ns) -81: Performance: 347.585 0.069 +81: Performance: 10.325 2.324 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195504,7 +195515,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195534,9 +195545,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.019 0.020 99.6 81: (ns/day) (hour/ns) -81: Performance: 219.794 0.109 +81: Performance: 75.145 0.319 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -195560,7 +195571,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195590,9 +195601,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.5 +81: Time: 0.018 0.018 99.5 81: (ns/day) (hour/ns) -81: Performance: 194.316 0.124 +81: Performance: 81.520 0.294 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -195616,7 +195627,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195646,12 +195657,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.2 +81: Time: 0.017 0.017 99.5 81: (ns/day) (hour/ns) -81: Performance: 177.846 0.135 +81: Performance: 86.540 0.277 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1430 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3466 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195673,7 +195684,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195703,9 +195714,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 1.168 1.168 100.0 81: (ns/day) (hour/ns) -81: Performance: 209.110 0.115 +81: Performance: 1.257 19.088 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195726,7 +195737,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195756,9 +195767,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.007 99.5 +81: Time: 2.548 2.548 100.0 81: (ns/day) (hour/ns) -81: Performance: 225.812 0.106 +81: Performance: 0.576 41.633 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195781,7 +195792,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195811,9 +195822,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.604 0.604 100.0 81: (ns/day) (hour/ns) -81: Performance: 259.361 0.093 +81: Performance: 2.431 9.874 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195837,7 +195848,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195867,9 +195878,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 1.039 1.039 100.0 81: (ns/day) (hour/ns) -81: Performance: 180.124 0.133 +81: Performance: 1.413 16.985 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -195893,7 +195904,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195923,9 +195934,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.5 +81: Time: 1.371 1.371 100.0 81: (ns/day) (hour/ns) -81: Performance: 186.985 0.128 +81: Performance: 1.072 22.398 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -195949,7 +195960,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195979,12 +195990,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.024 0.024 99.7 81: (ns/day) (hour/ns) -81: Performance: 196.661 0.122 +81: Performance: 60.280 0.398 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1435 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (11393 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -196006,7 +196017,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196036,9 +196047,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.039 0.039 99.8 81: (ns/day) (hour/ns) -81: Performance: 170.210 0.141 +81: Performance: 37.990 0.632 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196059,7 +196070,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196089,9 +196100,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.3 +81: Time: 0.104 0.104 99.9 81: (ns/day) (hour/ns) -81: Performance: 230.389 0.104 +81: Performance: 14.161 1.695 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196122,7 +196133,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196152,9 +196163,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.517 0.517 100.0 81: (ns/day) (hour/ns) -81: Performance: 321.568 0.075 +81: Performance: 2.842 8.445 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196186,7 +196197,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196216,9 +196227,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.696 0.697 100.0 81: (ns/day) (hour/ns) -81: Performance: 252.514 0.095 +81: Performance: 2.109 11.382 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -196250,7 +196261,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196280,9 +196291,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 3.343 3.343 100.0 81: (ns/day) (hour/ns) -81: Performance: 213.147 0.113 +81: Performance: 0.439 54.624 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -196314,7 +196325,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196344,12 +196355,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.015 0.015 99.5 81: (ns/day) (hour/ns) -81: Performance: 224.528 0.107 +81: Performance: 100.337 0.239 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1504 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (7958 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -196371,7 +196382,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196401,9 +196412,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.179 0.179 99.9 81: (ns/day) (hour/ns) -81: Performance: 167.149 0.144 +81: Performance: 8.219 2.920 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196424,7 +196435,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196454,9 +196465,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.015 0.015 99.6 81: (ns/day) (hour/ns) -81: Performance: 171.686 0.140 +81: Performance: 98.341 0.244 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196479,7 +196490,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196509,9 +196520,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 278.357 0.086 +81: Performance: 110.856 0.216 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196535,7 +196546,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196565,9 +196576,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.274 0.274 100.0 81: (ns/day) (hour/ns) -81: Performance: 232.046 0.103 +81: Performance: 5.353 4.484 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -196591,7 +196602,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196621,9 +196632,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.018 0.018 99.6 81: (ns/day) (hour/ns) -81: Performance: 248.883 0.096 +81: Performance: 80.034 0.300 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -196647,7 +196658,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196677,12 +196688,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.013 0.013 99.5 81: (ns/day) (hour/ns) -81: Performance: 235.218 0.102 +81: Performance: 111.654 0.215 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1431 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3525 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196704,7 +196715,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196734,9 +196745,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.026 0.026 99.7 81: (ns/day) (hour/ns) -81: Performance: 200.494 0.120 +81: Performance: 56.146 0.427 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196757,7 +196768,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196787,9 +196798,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.011 0.011 99.4 81: (ns/day) (hour/ns) -81: Performance: 271.260 0.088 +81: Performance: 133.528 0.180 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196812,7 +196823,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196842,9 +196853,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.237 0.237 100.0 81: (ns/day) (hour/ns) -81: Performance: 273.755 0.088 +81: Performance: 6.199 3.872 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196868,7 +196879,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196898,9 +196909,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.218 0.218 100.0 81: (ns/day) (hour/ns) -81: Performance: 199.031 0.121 +81: Performance: 6.745 3.558 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -196924,7 +196935,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196954,9 +196965,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.186 0.186 100.0 81: (ns/day) (hour/ns) -81: Performance: 222.798 0.108 +81: Performance: 7.909 3.035 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -196980,7 +196991,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197010,12 +197021,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.013 0.013 99.5 81: (ns/day) (hour/ns) -81: Performance: 210.087 0.114 +81: Performance: 112.147 0.214 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1430 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3886 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -197042,7 +197053,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197071,9 +197082,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.019 0.019 99.7 81: (ns/day) (hour/ns) -81: Performance: 168.015 0.143 +81: Performance: 77.059 0.311 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197099,7 +197110,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197128,9 +197139,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.015 0.015 99.6 81: (ns/day) (hour/ns) -81: Performance: 183.564 0.131 +81: Performance: 97.978 0.245 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197166,7 +197177,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197195,9 +197206,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.028 0.028 99.8 81: (ns/day) (hour/ns) -81: Performance: 182.536 0.131 +81: Performance: 51.897 0.462 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197234,7 +197245,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197263,9 +197274,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.040 0.040 99.9 81: (ns/day) (hour/ns) -81: Performance: 182.288 0.132 +81: Performance: 36.950 0.650 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -197302,7 +197313,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197331,9 +197342,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 188.790 0.127 +81: Performance: 73.529 0.326 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -197370,7 +197381,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197399,12 +197410,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.336 0.336 100.0 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 4.373 5.489 +81: Performance: 89.890 0.267 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1882 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3068 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -197431,7 +197442,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197460,9 +197471,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.506 0.506 100.0 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 2.904 8.265 +81: Performance: 81.874 0.293 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197488,7 +197499,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197517,9 +197528,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.929 0.929 100.0 +81: Time: 0.011 0.011 99.3 81: (ns/day) (hour/ns) -81: Performance: 1.581 15.179 +81: Performance: 131.961 0.182 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197547,7 +197558,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197576,9 +197587,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.967 0.967 100.0 +81: Time: 0.013 0.013 99.6 81: (ns/day) (hour/ns) -81: Performance: 1.519 15.800 +81: Performance: 111.510 0.215 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197607,7 +197618,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197636,9 +197647,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.834 1.834 100.0 +81: Time: 0.678 0.678 100.0 81: (ns/day) (hour/ns) -81: Performance: 0.801 29.960 +81: Performance: 2.165 11.084 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -197667,7 +197678,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197696,9 +197707,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.454 0.454 100.0 +81: Time: 0.016 0.016 99.6 81: (ns/day) (hour/ns) -81: Performance: 3.238 7.411 +81: Performance: 90.004 0.267 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -197727,7 +197738,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197756,12 +197767,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.7 +81: Time: 0.755 0.755 100.0 81: (ns/day) (hour/ns) -81: Performance: 149.740 0.160 +81: Performance: 1.946 12.332 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6849 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4576 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197783,7 +197794,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197813,9 +197824,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.019 0.019 99.6 81: (ns/day) (hour/ns) -81: Performance: 125.591 0.191 +81: Performance: 76.149 0.315 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197836,7 +197847,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197866,9 +197877,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.5 +81: Time: 0.010 0.010 99.2 81: (ns/day) (hour/ns) -81: Performance: 190.259 0.126 +81: Performance: 145.184 0.165 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197899,7 +197910,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197929,9 +197940,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.343 1.344 100.0 +81: Time: 1.417 1.417 100.0 81: (ns/day) (hour/ns) -81: Performance: 1.093 21.953 +81: Performance: 1.036 23.158 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197963,7 +197974,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197993,9 +198004,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.597 0.597 100.0 +81: Time: 0.181 0.181 100.0 81: (ns/day) (hour/ns) -81: Performance: 2.461 9.754 +81: Performance: 8.120 2.956 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -198027,7 +198038,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198057,9 +198068,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.4 +81: Time: 1.294 1.294 100.0 81: (ns/day) (hour/ns) -81: Performance: 138.304 0.174 +81: Performance: 1.135 21.143 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -198091,7 +198102,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198121,12 +198132,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.062 0.063 99.9 +81: Time: 0.021 0.021 99.6 81: (ns/day) (hour/ns) -81: Performance: 23.495 1.021 +81: Performance: 70.140 0.342 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3982 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6268 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -198148,7 +198159,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198178,9 +198189,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.249 0.249 100.0 +81: Time: 0.018 0.018 99.6 81: (ns/day) (hour/ns) -81: Performance: 5.902 4.066 +81: Performance: 82.729 0.290 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198201,7 +198212,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198231,9 +198242,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.376 0.376 100.0 81: (ns/day) (hour/ns) -81: Performance: 196.529 0.122 +81: Performance: 3.904 6.148 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198256,7 +198267,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198286,9 +198297,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.7 +81: Time: 1.488 1.488 100.0 81: (ns/day) (hour/ns) -81: Performance: 66.110 0.363 +81: Performance: 0.987 24.309 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198312,7 +198323,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198342,9 +198353,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.5 +81: Time: 0.849 0.849 100.0 81: (ns/day) (hour/ns) -81: Performance: 149.576 0.160 +81: Performance: 1.730 13.871 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -198368,7 +198379,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198398,9 +198409,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.5 +81: Time: 1.171 1.171 100.0 81: (ns/day) (hour/ns) -81: Performance: 131.964 0.182 +81: Performance: 1.254 19.139 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -198424,7 +198435,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198454,18 +198465,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.073 0.073 99.9 +81: Time: 1.584 1.584 100.0 81: (ns/day) (hour/ns) -81: Performance: 20.036 1.198 +81: Performance: 0.927 25.888 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1926 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (27637 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (9530 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (75559 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (27665 ms total) +81: [==========] 13 tests from 1 test suite ran. (75638 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 27.68 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 75.67 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -198501,7 +198512,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -198535,18 +198546,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 198.5 +82: Time: 3.363 1.682 200.0 82: (ns/day) (hour/ns) -82: Performance: 174.962 0.137 +82: Performance: 0.873 27.479 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198572,7 +198583,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -198607,17 +198618,17 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 3.6%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 197.0 +82: Time: 2.683 1.342 200.0 82: (ns/day) (hour/ns) -82: Performance: 220.877 0.109 +82: Performance: 1.095 21.920 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198653,7 +198664,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -198687,18 +198698,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 2.6%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.2 +82: Time: 1.417 0.709 200.0 82: (ns/day) (hour/ns) -82: Performance: 234.502 0.102 +82: Performance: 2.072 11.583 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198735,7 +198746,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -198769,18 +198780,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 3.6%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.1 +82: Time: 2.587 1.294 200.0 82: (ns/day) (hour/ns) -82: Performance: 187.623 0.128 +82: Performance: 1.135 21.136 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -198817,7 +198828,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -198851,18 +198862,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 4.2%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.7%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 197.7 +82: Time: 1.866 0.933 200.0 82: (ns/day) (hour/ns) -82: Performance: 206.319 0.116 +82: Performance: 1.574 15.249 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -198899,7 +198910,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -198933,21 +198944,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.3 +82: Time: 0.029 0.015 198.2 82: (ns/day) (hour/ns) -82: Performance: 191.127 0.126 +82: Performance: 99.646 0.241 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1839 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (10970 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -198974,7 +198985,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199008,18 +199019,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.8 +82: Time: 0.032 0.016 198.9 82: (ns/day) (hour/ns) -82: Performance: 178.485 0.134 +82: Performance: 89.981 0.267 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199045,7 +199056,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199079,18 +199090,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.773 0.387 200.0 +82: Time: 0.021 0.011 196.9 82: (ns/day) (hour/ns) -82: Performance: 3.799 6.317 +82: Performance: 135.895 0.177 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199118,7 +199129,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199152,18 +199163,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 33%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.4 +82: Time: 0.023 0.012 198.0 82: (ns/day) (hour/ns) -82: Performance: 241.218 0.099 +82: Performance: 124.144 0.193 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199192,7 +199203,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199227,17 +199238,17 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 198.5 +82: Time: 0.025 0.013 198.4 82: (ns/day) (hour/ns) -82: Performance: 134.528 0.178 +82: Performance: 116.615 0.206 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -199266,7 +199277,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199300,18 +199311,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 4.3%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.9%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.116 0.058 199.8 +82: Time: 0.025 0.013 198.4 82: (ns/day) (hour/ns) -82: Performance: 25.225 0.951 +82: Performance: 115.956 0.207 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -199340,7 +199351,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199373,22 +199384,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 4.7%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.0%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.061 0.031 199.5 +82: Time: 0.026 0.013 198.1 82: (ns/day) (hour/ns) -82: Performance: 47.880 0.501 +82: Performance: 112.875 0.213 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2524 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3224 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -199415,7 +199426,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199450,17 +199461,17 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.074 0.037 199.4 +82: Time: 0.022 0.011 197.5 82: (ns/day) (hour/ns) -82: Performance: 39.407 0.609 +82: Performance: 129.494 0.185 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199486,7 +199497,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199520,18 +199531,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 4.8%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: 82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.4 +82: Time: 0.025 0.013 198.3 82: (ns/day) (hour/ns) -82: Performance: 302.427 0.079 +82: Performance: 115.458 0.208 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199559,7 +199570,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199593,18 +199604,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.4%. -82: The balanceable part of the MD step is 18%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 41 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.6 +82: Time: 0.020 0.010 198.4 82: (ns/day) (hour/ns) -82: Performance: 191.412 0.125 +82: Performance: 145.427 0.165 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199633,7 +199644,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199667,18 +199678,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.0 +82: Time: 0.030 0.015 198.2 82: (ns/day) (hour/ns) -82: Performance: 123.529 0.194 +82: Performance: 98.501 0.244 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -199707,7 +199718,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199741,18 +199752,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.5 +82: Time: 0.023 0.012 198.5 82: (ns/day) (hour/ns) -82: Performance: 211.996 0.113 +82: Performance: 125.834 0.191 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -199781,7 +199792,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199815,21 +199826,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: 82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.263 0.132 199.9 +82: Time: 2.175 1.088 200.0 82: (ns/day) (hour/ns) -82: Performance: 11.148 2.153 +82: Performance: 1.350 17.772 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1676 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4666 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -199851,7 +199862,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -199884,9 +199895,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 197.7 +82: Time: 0.021 0.011 198.2 82: (ns/day) (hour/ns) -82: Performance: 193.976 0.124 +82: Performance: 136.656 0.176 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199907,7 +199918,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -199940,9 +199951,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.8 +82: Time: 0.022 0.011 197.9 82: (ns/day) (hour/ns) -82: Performance: 277.980 0.086 +82: Performance: 132.386 0.181 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199973,7 +199984,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200006,9 +200017,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.890 0.945 200.0 +82: Time: 0.018 0.009 198.2 82: (ns/day) (hour/ns) -82: Performance: 1.554 15.443 +82: Performance: 164.180 0.146 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200040,7 +200051,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200073,9 +200084,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.2 +82: Time: 0.023 0.012 198.0 82: (ns/day) (hour/ns) -82: Performance: 189.770 0.126 +82: Performance: 125.204 0.192 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -200107,7 +200118,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200140,9 +200151,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 198.5 +82: Time: 0.259 0.130 199.8 82: (ns/day) (hour/ns) -82: Performance: 172.036 0.140 +82: Performance: 11.316 2.121 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -200174,7 +200185,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200207,12 +200218,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.3 +82: Time: 0.222 0.111 199.8 82: (ns/day) (hour/ns) -82: Performance: 213.173 0.113 +82: Performance: 13.234 1.813 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2661 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3490 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -200234,7 +200245,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200267,9 +200278,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.580 0.790 199.9 +82: Time: 0.033 0.017 197.7 82: (ns/day) (hour/ns) -82: Performance: 1.858 12.916 +82: Performance: 87.720 0.274 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200290,7 +200301,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200323,9 +200334,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.6 +82: Time: 0.018 0.009 197.0 82: (ns/day) (hour/ns) -82: Performance: 192.026 0.125 +82: Performance: 161.051 0.149 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200348,7 +200359,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200381,9 +200392,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.2 +82: Time: 1.084 0.542 199.9 82: (ns/day) (hour/ns) -82: Performance: 222.352 0.108 +82: Performance: 2.708 8.862 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200407,7 +200418,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200440,9 +200451,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.7 +82: Time: 0.040 0.020 198.5 82: (ns/day) (hour/ns) -82: Performance: 159.370 0.151 +82: Performance: 73.565 0.326 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -200466,7 +200477,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200499,9 +200510,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.5 +82: Time: 1.861 0.932 199.8 82: (ns/day) (hour/ns) -82: Performance: 186.880 0.128 +82: Performance: 1.577 15.221 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -200525,7 +200536,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200558,12 +200569,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.336 0.168 199.8 +82: Time: 0.029 0.015 198.2 82: (ns/day) (hour/ns) -82: Performance: 8.748 2.743 +82: Performance: 100.362 0.239 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2642 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5996 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -200585,7 +200596,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200618,9 +200629,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.6 +82: Time: 0.910 0.455 199.9 82: (ns/day) (hour/ns) -82: Performance: 160.771 0.149 +82: Performance: 3.228 7.435 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200641,7 +200652,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200674,9 +200685,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.007 198.6 +82: Time: 0.026 0.013 197.0 82: (ns/day) (hour/ns) -82: Performance: 200.524 0.120 +82: Performance: 111.196 0.216 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200699,7 +200710,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200732,9 +200743,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.0 +82: Time: 0.497 0.249 199.0 82: (ns/day) (hour/ns) -82: Performance: 287.831 0.083 +82: Performance: 5.887 4.076 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200758,7 +200769,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200791,9 +200802,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.1 +82: Time: 0.031 0.016 198.2 82: (ns/day) (hour/ns) -82: Performance: 179.808 0.133 +82: Performance: 92.728 0.259 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -200817,7 +200828,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200850,9 +200861,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.8 +82: Time: 0.046 0.024 194.4 82: (ns/day) (hour/ns) -82: Performance: 163.443 0.147 +82: Performance: 61.855 0.388 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -200876,7 +200887,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200909,12 +200920,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.010 198.5 +82: Time: 0.028 0.014 198.2 82: (ns/day) (hour/ns) -82: Performance: 154.246 0.156 +82: Performance: 102.725 0.234 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1578 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4641 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -200936,7 +200947,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200969,9 +200980,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.8 +82: Time: 0.426 0.213 199.8 82: (ns/day) (hour/ns) -82: Performance: 192.986 0.124 +82: Performance: 6.891 3.483 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200992,7 +201003,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201025,9 +201036,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.3 +82: Time: 0.019 0.009 198.0 82: (ns/day) (hour/ns) -82: Performance: 122.598 0.196 +82: Performance: 156.083 0.154 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201058,7 +201069,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201091,9 +201102,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.5 +82: Time: 0.025 0.013 198.1 82: (ns/day) (hour/ns) -82: Performance: 263.217 0.091 +82: Performance: 116.804 0.205 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201125,7 +201136,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201158,9 +201169,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.8 +82: Time: 0.041 0.023 177.6 82: (ns/day) (hour/ns) -82: Performance: 204.600 0.117 +82: Performance: 64.207 0.374 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -201192,7 +201203,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201225,9 +201236,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.007 198.8 +82: Time: 1.228 0.614 200.0 82: (ns/day) (hour/ns) -82: Performance: 198.179 0.121 +82: Performance: 2.391 10.036 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -201259,7 +201270,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201292,12 +201303,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.7 +82: Time: 1.462 0.731 199.9 82: (ns/day) (hour/ns) -82: Performance: 213.343 0.112 +82: Performance: 2.008 11.950 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1520 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (5223 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -201319,7 +201330,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201352,9 +201363,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.7 +82: Time: 0.336 0.168 199.9 82: (ns/day) (hour/ns) -82: Performance: 201.366 0.119 +82: Performance: 8.739 2.746 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201375,7 +201386,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201408,9 +201419,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.358 0.679 200.0 +82: Time: 0.069 0.035 199.0 82: (ns/day) (hour/ns) -82: Performance: 2.163 11.095 +82: Performance: 42.235 0.568 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201433,7 +201444,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201466,9 +201477,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.684 0.842 200.0 +82: Time: 0.071 0.036 198.1 82: (ns/day) (hour/ns) -82: Performance: 1.745 13.758 +82: Performance: 40.804 0.588 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201492,7 +201503,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201525,9 +201536,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.4 +82: Time: 0.041 0.021 191.7 82: (ns/day) (hour/ns) -82: Performance: 215.319 0.111 +82: Performance: 68.949 0.348 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -201551,7 +201562,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201584,9 +201595,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.5 +82: Time: 0.038 0.019 198.5 82: (ns/day) (hour/ns) -82: Performance: 192.035 0.125 +82: Performance: 75.833 0.316 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -201610,7 +201621,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201643,12 +201654,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 197.7 +82: Time: 0.042 0.021 198.2 82: (ns/day) (hour/ns) -82: Performance: 209.894 0.114 +82: Performance: 68.849 0.349 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3919 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (6066 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -201670,7 +201681,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201703,9 +201714,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 197.9 +82: Time: 0.113 0.057 199.4 82: (ns/day) (hour/ns) -82: Performance: 200.811 0.120 +82: Performance: 25.882 0.927 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201726,7 +201737,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201759,9 +201770,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.6 +82: Time: 0.065 0.033 196.7 82: (ns/day) (hour/ns) -82: Performance: 242.105 0.099 +82: Performance: 44.340 0.541 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201784,7 +201795,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201817,9 +201828,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.029 0.015 197.4 82: (ns/day) (hour/ns) -82: Performance: 249.024 0.096 +82: Performance: 100.419 0.239 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201843,7 +201854,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201876,9 +201887,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.021 199.5 +82: Time: 0.035 0.017 197.9 82: (ns/day) (hour/ns) -82: Performance: 71.153 0.337 +82: Performance: 84.226 0.285 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -201902,7 +201913,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201935,9 +201946,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.563 0.282 199.7 +82: Time: 0.097 0.049 199.1 82: (ns/day) (hour/ns) -82: Performance: 5.207 4.609 +82: Performance: 30.105 0.797 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -201961,7 +201972,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201994,12 +202005,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.3 +82: Time: 0.071 0.035 198.9 82: (ns/day) (hour/ns) -82: Performance: 179.228 0.134 +82: Performance: 41.431 0.579 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2077 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (6628 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -202026,7 +202037,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202060,15 +202071,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 2.7%. +82: The balanceable part of the MD step is 58%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.127 0.063 199.6 +82: Time: 0.063 0.032 194.7 82: (ns/day) (hour/ns) -82: Performance: 23.169 1.036 +82: Performance: 45.627 0.526 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202094,7 +202105,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202128,15 +202139,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. +82: Average load imbalance: 1.9%. 82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.521 0.261 199.9 +82: Time: 0.056 0.028 198.1 82: (ns/day) (hour/ns) -82: Performance: 5.632 4.261 +82: Performance: 52.044 0.461 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202172,7 +202183,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202206,15 +202217,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.8 +82: Time: 0.033 0.017 196.2 82: (ns/day) (hour/ns) -82: Performance: 187.155 0.128 +82: Performance: 86.063 0.279 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202251,7 +202262,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202285,15 +202296,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 198.5 +82: Time: 0.395 0.198 199.5 82: (ns/day) (hour/ns) -82: Performance: 119.920 0.200 +82: Performance: 7.415 3.237 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -202330,7 +202341,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202364,15 +202375,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.6%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 29%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.010 198.1 +82: Time: 0.041 0.021 196.6 82: (ns/day) (hour/ns) -82: Performance: 153.661 0.156 +82: Performance: 69.861 0.344 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -202409,7 +202420,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202443,18 +202454,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.3%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 16%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.6 +82: Time: 0.050 0.025 197.5 82: (ns/day) (hour/ns) -82: Performance: 111.042 0.216 +82: Performance: 58.326 0.411 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2038 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6249 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -202481,7 +202492,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202515,15 +202526,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 60%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.710 0.356 199.6 +82: Time: 0.070 0.035 197.4 82: (ns/day) (hour/ns) -82: Performance: 4.131 5.809 +82: Performance: 41.408 0.580 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202549,7 +202560,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202583,15 +202594,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 7%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: +82: NOTE: 42 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.9 +82: Time: 0.079 0.040 198.7 82: (ns/day) (hour/ns) -82: Performance: 183.671 0.131 +82: Performance: 37.129 0.646 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202619,7 +202633,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202653,15 +202667,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.012 198.4 +82: Time: 0.050 0.025 198.0 82: (ns/day) (hour/ns) -82: Performance: 126.087 0.190 +82: Performance: 58.215 0.412 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202690,7 +202704,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202724,15 +202738,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 197.4 +82: Time: 0.099 0.050 198.9 82: (ns/day) (hour/ns) -82: Performance: 157.558 0.152 +82: Performance: 29.540 0.812 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -202761,7 +202775,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202795,15 +202809,15 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 4.2%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.2%. +82: Average load imbalance: 5.9%. +82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 198.2 +82: Time: 0.068 0.034 198.2 82: (ns/day) (hour/ns) -82: Performance: 147.120 0.163 +82: Performance: 42.788 0.561 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -202832,7 +202846,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202865,19 +202879,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.4%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 6.7%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.6%. 82: 82: +82: NOTE: 19 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.2 +82: Time: 1.077 0.539 199.9 82: (ns/day) (hour/ns) -82: Performance: 65.275 0.368 +82: Performance: 2.727 8.802 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1950 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6811 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -202899,7 +202916,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202932,9 +202949,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 198.7 +82: Time: 3.147 1.574 199.9 82: (ns/day) (hour/ns) -82: Performance: 77.388 0.310 +82: Performance: 0.933 25.716 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202955,7 +202972,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202988,9 +203005,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.937 0.469 199.9 +82: Time: 2.661 1.332 199.7 82: (ns/day) (hour/ns) -82: Performance: 3.133 7.661 +82: Performance: 1.102 21.771 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203021,7 +203038,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203054,9 +203071,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 197.1 +82: Time: 0.913 0.457 199.8 82: (ns/day) (hour/ns) -82: Performance: 204.637 0.117 +82: Performance: 3.215 7.464 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203088,7 +203105,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203121,9 +203138,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 198.0 +82: Time: 0.099 0.050 198.8 82: (ns/day) (hour/ns) -82: Performance: 146.171 0.164 +82: Performance: 29.445 0.815 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -203155,7 +203172,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203188,9 +203205,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.9 +82: Time: 0.566 0.283 199.8 82: (ns/day) (hour/ns) -82: Performance: 167.722 0.143 +82: Performance: 5.185 4.628 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -203222,7 +203239,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203255,12 +203272,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.4 +82: Time: 0.439 0.220 199.8 82: (ns/day) (hour/ns) -82: Performance: 175.911 0.136 +82: Performance: 6.687 3.589 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2085 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (10785 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -203282,7 +203299,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203315,9 +203332,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 198.3 +82: Time: 0.038 0.019 196.9 82: (ns/day) (hour/ns) -82: Performance: 144.535 0.166 +82: Performance: 75.590 0.318 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203338,7 +203355,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203371,9 +203388,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.007 197.3 +82: Time: 0.236 0.118 199.5 82: (ns/day) (hour/ns) -82: Performance: 199.175 0.120 +82: Performance: 12.424 1.932 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203396,7 +203413,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203429,9 +203446,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 197.4 +82: Time: 0.028 0.014 196.3 82: (ns/day) (hour/ns) -82: Performance: 188.041 0.128 +82: Performance: 104.615 0.229 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203455,7 +203472,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203488,9 +203505,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 197.9 +82: Time: 0.044 0.022 197.7 82: (ns/day) (hour/ns) -82: Performance: 161.543 0.149 +82: Performance: 66.460 0.361 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -203514,7 +203531,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203547,9 +203564,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 197.4 +82: Time: 0.040 0.020 197.5 82: (ns/day) (hour/ns) -82: Performance: 159.407 0.151 +82: Performance: 71.703 0.335 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -203573,7 +203590,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203606,18 +203623,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 197.9 +82: Time: 0.039 0.020 196.8 82: (ns/day) (hour/ns) -82: Performance: 147.001 0.163 +82: Performance: 73.403 0.327 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1502 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (28016 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (4217 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (78972 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (28173 ms total) +82: [==========] 13 tests from 1 test suite ran. (79025 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 28.19 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 79.06 sec test 83 Start 83: MdrunFEPTests @@ -203658,7 +203675,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -203672,7 +203689,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -53778205 +83: Setting the LD random seed to -145105037 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -203711,13 +203728,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.087 0.044 199.7 +83: Time: 0.165 0.083 199.7 83: (ns/day) (hour/ns) -83: Performance: 41.478 0.579 +83: Performance: 21.979 1.092 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 83: -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (254 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (415 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -203749,7 +203766,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -203763,7 +203780,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -252712578 +83: Setting the LD random seed to -35667975 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -203802,12 +203819,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.076 0.038 199.6 +83: Time: 0.199 0.100 199.7 83: (ns/day) (hour/ns) -83: Performance: 47.527 0.505 +83: Performance: 18.171 1.321 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (128 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (300 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -203847,7 +203864,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -203861,7 +203878,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -537932771 +83: Setting the LD random seed to -49437 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -203900,12 +203917,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.058 0.029 199.6 +83: Time: 0.199 0.100 199.7 83: (ns/day) (hour/ns) -83: Performance: 61.934 0.388 +83: Performance: 18.194 1.319 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (117 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (459 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -203944,7 +203961,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -1140998147 +83: Setting the LD random seed to -4326963 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -203989,7 +204006,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 50, rlist from 1.008 to 1.12 83: @@ -204028,12 +204045,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.820 0.410 200.0 +83: Time: 0.345 0.172 199.8 83: (ns/day) (hour/ns) -83: Performance: 4.424 5.425 +83: Performance: 10.523 2.281 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (820 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (413 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -204073,7 +204090,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 50, rlist from 1.008 to 1.121 83: @@ -204087,7 +204104,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1075314822 +83: Setting the LD random seed to 1879044055 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -204135,12 +204152,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.193 0.096 199.9 +83: Time: 0.256 0.128 199.7 83: (ns/day) (hour/ns) -83: Performance: 18.811 1.276 +83: Performance: 14.148 1.696 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (115 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (173 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -204177,7 +204194,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204191,7 +204208,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to -553683009 +83: Setting the LD random seed to 1996467709 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -204230,11 +204247,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.309 0.155 199.9 +83: Time: 0.817 0.409 199.9 83: (ns/day) (hour/ns) -83: Performance: 56.434 0.425 +83: Performance: 21.358 1.124 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (245 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (591 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -204301,7 +204318,7 @@ 83: There were 2 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204315,7 +204332,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2138005503 +83: Setting the LD random seed to -135727378 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204352,12 +204369,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.132 0.066 199.8 +83: Time: 0.320 0.160 199.8 83: (ns/day) (hour/ns) -83: Performance: 27.453 0.874 +83: Performance: 11.316 2.121 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (153 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (347 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -204430,7 +204447,7 @@ 83: There were 3 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204444,7 +204461,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -221839739 +83: Setting the LD random seed to -35134473 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204481,12 +204498,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.122 0.061 199.8 +83: Time: 0.714 0.357 199.8 83: (ns/day) (hour/ns) -83: Performance: 29.771 0.806 +83: Performance: 5.077 4.727 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (149 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (576 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -204513,7 +204530,7 @@ 83: There were 2 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204527,7 +204544,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1879031695 +83: Setting the LD random seed to -941690114 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204564,12 +204581,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.042 0.021 199.5 +83: Time: 0.525 0.263 199.7 83: (ns/day) (hour/ns) -83: Performance: 85.395 0.281 +83: Performance: 6.909 3.474 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (106 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (472 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -204590,7 +204607,7 @@ 83: There was 1 NOTE 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204608,12 +204625,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.022 0.011 198.9 +83: Time: 0.236 0.118 199.8 83: (ns/day) (hour/ns) -83: Performance: 165.219 0.145 +83: Performance: 15.344 1.564 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: Setting the LD random seed to -1745772611 +83: Setting the LD random seed to 1553443807 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204646,7 +204663,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.86 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (96 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (684 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -204681,7 +204698,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204695,7 +204712,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -570425829 +83: Setting the LD random seed to -144721154 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204732,12 +204749,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.084 0.042 199.8 +83: Time: 2.018 1.009 200.0 83: (ns/day) (hour/ns) -83: Performance: 43.235 0.555 +83: Performance: 1.798 13.347 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (129 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (1535 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -204772,7 +204789,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204786,7 +204803,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -69224450 +83: Setting the LD random seed to 2122054143 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204822,19 +204839,23 @@ 83: 83: Writing final coordinates. 83: +83: NOTE: 20 % of the run time was spent in domain decomposition, +83: 6 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.045 0.022 199.5 +83: Time: 1.342 0.671 199.9 83: (ns/day) (hour/ns) -83: Performance: 80.889 0.297 +83: Performance: 2.703 8.879 83: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (108 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2429 ms total) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (1028 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (7015 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (2473 ms total) +83: [==========] 12 tests from 1 test suite ran. (7133 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 2.49 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 7.16 sec test 84 Start 84: MdrunPullTests @@ -204860,7 +204881,7 @@ 84: 2 3 5 0.575 nm 0.600 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204892,11 +204913,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.063 0.031 199.7 +84: Time: 1.811 0.906 200.0 84: (ns/day) (hour/ns) -84: Performance: 57.887 0.415 +84: Performance: 2.004 11.978 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (287 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (2657 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -204913,7 +204934,7 @@ 84: 2 3 5 0.301 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204945,11 +204966,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.071 0.036 199.7 +84: Time: 0.206 0.103 199.7 84: (ns/day) (hour/ns) -84: Performance: 50.969 0.471 +84: Performance: 17.602 1.363 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (291 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1956 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -204969,7 +204990,7 @@ 84: 3 3 8 0.331 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205000,12 +205021,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.049 0.025 199.6 +84: Time: 0.275 0.138 199.8 84: (ns/day) (hour/ns) -84: Performance: 73.342 0.327 +84: Performance: 13.165 1.823 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (272 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (1287 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205024,7 +205048,7 @@ 84: 2 3 5 0.050 nm 0.000 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205056,17 +205080,17 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.024 199.6 +84: Time: 0.470 0.235 199.9 84: (ns/day) (hour/ns) -84: Performance: 76.602 0.313 +84: Performance: 7.716 3.110 84: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (269 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (1121 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (1247 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (7149 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (1154 ms total) +84: [==========] 4 tests from 1 test suite ran. (7361 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 1.17 sec +84/87 Test #84: MdrunPullTests ............................ Passed 7.43 sec test 85 Start 85: MdrunRotationTests @@ -205097,7 +205121,7 @@ 85: trr version: GMX_trn_file (single precision) 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205110,7 +205134,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -845676610 +85: Setting the LD random seed to -19404929 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205127,13 +205151,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 199.3 +85: Time: 0.094 0.047 199.5 85: (ns/day) (hour/ns) -85: Performance: 433.080 0.055 +85: Performance: 95.702 0.251 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (95 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205154,7 +205178,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205167,7 +205191,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1608515518 +85: Setting the LD random seed to -1394614857 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205184,13 +205208,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.2 +85: Time: 0.046 0.023 199.2 85: (ns/day) (hour/ns) -85: Performance: 520.744 0.046 +85: Performance: 196.377 0.122 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (15 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (39 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205211,7 +205235,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205224,7 +205248,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1913522465 +85: Setting the LD random seed to 1691332543 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205241,13 +205265,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.3 +85: Time: 0.206 0.103 199.7 85: (ns/day) (hour/ns) -85: Performance: 485.887 0.049 +85: Performance: 43.639 0.550 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (14 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (169 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205268,7 +205292,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205281,7 +205305,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1176052741 +85: Setting the LD random seed to -4202531 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205298,13 +205322,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.2 +85: Time: 0.287 0.144 199.8 85: (ns/day) (hour/ns) -85: Performance: 551.580 0.044 +85: Performance: 31.255 0.768 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (12 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (193 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205325,7 +205349,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205338,7 +205362,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1358958727 +85: Setting the LD random seed to -541333185 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205355,13 +205379,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.2 +85: Time: 0.098 0.049 199.4 85: (ns/day) (hour/ns) -85: Performance: 505.748 0.047 +85: Performance: 91.374 0.263 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (13 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (77 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205382,7 +205406,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205395,7 +205419,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -268829441 +85: Setting the LD random seed to -143854421 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205412,13 +205436,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.2 +85: Time: 0.135 0.068 199.3 85: (ns/day) (hour/ns) -85: Performance: 526.476 0.046 +85: Performance: 66.373 0.362 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (13 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (145 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205439,7 +205463,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205452,7 +205476,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -473177305 +85: Setting the LD random seed to -1074798993 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205469,13 +205493,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 199.2 +85: Time: 0.210 0.105 199.6 85: (ns/day) (hour/ns) -85: Performance: 538.220 0.045 +85: Performance: 42.723 0.562 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (13 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (181 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205496,7 +205520,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205509,7 +205533,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2108403705 +85: Setting the LD random seed to 2140962797 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205526,13 +205550,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.4 +85: Time: 0.132 0.066 199.4 85: (ns/day) (hour/ns) -85: Performance: 409.184 0.059 +85: Performance: 67.722 0.354 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (15 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (111 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205553,7 +205577,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205566,7 +205590,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1874622959 +85: Setting the LD random seed to -872984833 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205583,13 +205607,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.3 +85: Time: 0.100 0.050 199.6 85: (ns/day) (hour/ns) -85: Performance: 449.163 0.053 +85: Performance: 89.820 0.267 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (66 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205610,7 +205634,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205623,7 +205647,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1609236211 +85: Setting the LD random seed to -1812529793 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205640,13 +205664,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 199.4 +85: Time: 0.074 0.038 195.2 85: (ns/day) (hour/ns) -85: Performance: 389.979 0.062 +85: Performance: 118.331 0.203 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (20 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (86 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205667,7 +205691,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205680,7 +205704,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1348501523 +85: Setting the LD random seed to -135332390 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205697,13 +205721,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 199.3 +85: Time: 0.241 0.121 199.8 85: (ns/day) (hour/ns) -85: Performance: 478.777 0.050 +85: Performance: 37.258 0.644 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (15 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (140 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205724,7 +205748,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205737,7 +205761,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1841282041 +85: Setting the LD random seed to -84181381 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205754,19 +205778,19 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.3 +85: Time: 0.110 0.055 199.5 85: (ns/day) (hour/ns) -85: Performance: 462.048 0.052 +85: Performance: 81.681 0.294 85: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (14 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (180 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (71 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (1383 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (213 ms total) +85: [==========] 12 tests from 1 test suite ran. (1591 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 0.23 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 1.66 sec test 86 Start 86: MdrunSimulatorComparison @@ -205797,7 +205821,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205826,11 +205850,14 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 32 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.7 +86: Time: 0.152 0.076 199.8 86: (ns/day) (hour/ns) -86: Performance: 124.868 0.192 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 19.349 1.240 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205847,15 +205874,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 199.2 +86: Time: 0.079 0.039 199.4 86: (ns/day) (hour/ns) -86: Performance: 188.929 0.127 +86: Performance: 37.237 0.645 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 86: 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (25 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (169 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -205883,7 +205910,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205913,10 +205940,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.6 +86: Time: 0.085 0.043 199.7 86: (ns/day) (hour/ns) -86: Performance: 167.135 0.144 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 34.372 0.698 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205933,14 +205960,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.5 +86: Time: 0.081 0.041 199.3 86: (ns/day) (hour/ns) -86: Performance: 103.684 0.231 +86: Performance: 36.151 0.664 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (28 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (108 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -205961,7 +205988,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205992,10 +206019,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.010 199.6 +86: Time: 0.093 0.046 199.6 86: (ns/day) (hour/ns) -86: Performance: 152.035 0.158 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 31.694 0.757 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206013,14 +206040,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.2 +86: Time: 0.072 0.036 199.4 86: (ns/day) (hour/ns) -86: Performance: 180.859 0.133 +86: Performance: 40.579 0.591 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (23 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (111 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -206043,7 +206070,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206073,11 +206100,14 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 15 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 199.4 +86: Time: 0.106 0.053 199.7 86: (ns/day) (hour/ns) -86: Performance: 204.787 0.117 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 27.581 0.870 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206095,14 +206125,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.009 199.3 +86: Time: 0.089 0.045 199.5 86: (ns/day) (hour/ns) -86: Performance: 167.717 0.143 +86: Performance: 32.892 0.730 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (23 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (111 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -206117,7 +206147,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206148,10 +206178,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.010 199.6 +86: Time: 0.081 0.041 199.6 86: (ns/day) (hour/ns) -86: Performance: 139.928 0.172 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 36.256 0.662 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206169,14 +206199,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 199.0 +86: Time: 0.147 0.074 199.4 86: (ns/day) (hour/ns) -86: Performance: 232.230 0.103 +86: Performance: 19.890 1.207 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (23 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (155 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -206203,7 +206233,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206234,10 +206264,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.011 199.7 +86: Time: 0.154 0.077 199.8 86: (ns/day) (hour/ns) -86: Performance: 130.248 0.184 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 19.018 1.262 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206255,14 +206285,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 198.8 +86: Time: 0.128 0.064 199.5 86: (ns/day) (hour/ns) -86: Performance: 194.617 0.123 +86: Performance: 22.829 1.051 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (24 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (196 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -206291,7 +206321,7 @@ 86: There were 2 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206322,10 +206352,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.009 199.6 +86: Time: 0.127 0.063 199.8 86: (ns/day) (hour/ns) -86: Performance: 155.081 0.155 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 23.139 1.037 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206343,14 +206373,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.007 199.2 +86: Time: 0.203 0.102 199.7 86: (ns/day) (hour/ns) -86: Performance: 196.793 0.122 +86: Performance: 14.443 1.662 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (23 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (210 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -206373,7 +206403,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206404,10 +206434,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.010 199.6 +86: Time: 0.208 0.104 199.8 86: (ns/day) (hour/ns) -86: Performance: 141.013 0.170 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 14.119 1.700 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206425,14 +206455,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.5 +86: Time: 0.100 0.050 199.4 86: (ns/day) (hour/ns) -86: Performance: 114.915 0.209 +86: Performance: 29.370 0.817 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (29 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (215 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -206449,7 +206479,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206480,10 +206510,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.013 199.6 +86: Time: 0.873 0.436 200.0 86: (ns/day) (hour/ns) -86: Performance: 109.584 0.219 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 3.365 7.132 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206501,14 +206531,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 199.1 +86: Time: 0.096 0.048 199.3 86: (ns/day) (hour/ns) -86: Performance: 207.967 0.115 +86: Performance: 30.552 0.786 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (27 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (554 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -206523,7 +206553,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206554,10 +206584,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.5 +86: Time: 0.119 0.060 199.7 86: (ns/day) (hour/ns) -86: Performance: 183.149 0.131 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 24.570 0.977 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206575,14 +206605,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.007 199.1 +86: Time: 0.051 0.026 198.7 86: (ns/day) (hour/ns) -86: Performance: 220.699 0.109 +86: Performance: 56.869 0.422 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (111 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -206599,7 +206629,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206630,10 +206660,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.015 199.7 +86: Time: 0.124 0.062 199.7 86: (ns/day) (hour/ns) -86: Performance: 100.353 0.239 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 23.679 1.014 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206651,14 +206681,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.2 +86: Time: 0.103 0.052 199.6 86: (ns/day) (hour/ns) -86: Performance: 182.288 0.132 +86: Performance: 28.511 0.842 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (28 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (194 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -206673,7 +206703,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206704,10 +206734,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.011 199.5 +86: Time: 0.136 0.068 199.7 86: (ns/day) (hour/ns) -86: Performance: 131.104 0.183 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 21.592 1.112 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206725,14 +206755,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.3 +86: Time: 0.092 0.046 199.1 86: (ns/day) (hour/ns) -86: Performance: 160.286 0.150 +86: Performance: 31.782 0.755 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (26 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (162 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -206755,7 +206785,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206786,10 +206816,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.010 199.6 +86: Time: 0.112 0.056 199.7 86: (ns/day) (hour/ns) -86: Performance: 148.904 0.161 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 26.173 0.917 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206807,14 +206837,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.3 +86: Time: 0.097 0.048 199.6 86: (ns/day) (hour/ns) -86: Performance: 164.682 0.146 +86: Performance: 30.318 0.792 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (24 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (145 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -206843,7 +206873,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206874,10 +206904,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.011 199.7 +86: Time: 0.137 0.069 199.2 86: (ns/day) (hour/ns) -86: Performance: 134.043 0.179 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 21.316 1.126 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206895,14 +206925,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 199.2 +86: Time: 0.091 0.046 199.5 86: (ns/day) (hour/ns) -86: Performance: 191.734 0.125 +86: Performance: 32.157 0.746 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (24 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (162 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -206923,7 +206953,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206954,10 +206984,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.5 +86: Time: 0.120 0.060 199.7 86: (ns/day) (hour/ns) -86: Performance: 176.456 0.136 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 24.452 0.982 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206975,14 +207005,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.006 199.0 +86: Time: 0.094 0.047 199.4 86: (ns/day) (hour/ns) -86: Performance: 236.301 0.102 +86: Performance: 31.142 0.771 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (183 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -207009,7 +207039,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207040,10 +207070,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.6 +86: Time: 0.083 0.042 199.0 86: (ns/day) (hour/ns) -86: Performance: 176.851 0.136 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 35.085 0.684 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207061,14 +207091,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 199.1 +86: Time: 0.094 0.047 199.4 86: (ns/day) (hour/ns) -86: Performance: 216.131 0.111 +86: Performance: 31.073 0.772 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (133 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -207099,7 +207129,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207130,10 +207160,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.5 +86: Time: 0.440 0.220 199.9 86: (ns/day) (hour/ns) -86: Performance: 186.787 0.128 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 6.679 3.593 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207150,15 +207180,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 14 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 198.6 +86: Time: 0.119 0.060 199.6 86: (ns/day) (hour/ns) -86: Performance: 213.361 0.112 +86: Performance: 24.616 0.975 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (384 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -207181,7 +207214,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207212,10 +207245,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.6 +86: Time: 0.247 0.124 199.8 86: (ns/day) (hour/ns) -86: Performance: 174.541 0.138 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 11.892 2.018 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207232,15 +207265,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 15 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.011 199.4 +86: Time: 0.420 0.210 199.9 86: (ns/day) (hour/ns) -86: Performance: 135.050 0.178 +86: Performance: 6.998 3.430 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (24 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (413 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -207271,7 +207307,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207303,10 +207339,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.5 +86: Time: 0.083 0.042 199.6 86: (ns/day) (hour/ns) -86: Performance: 183.728 0.131 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 35.261 0.681 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207323,14 +207359,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.4 +86: Time: 0.068 0.034 199.2 86: (ns/day) (hour/ns) -86: Performance: 122.883 0.195 +86: Performance: 42.926 0.559 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (288 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (936 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -207365,7 +207401,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207396,11 +207432,14 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 33 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.009 199.4 +86: Time: 0.193 0.097 199.8 86: (ns/day) (hour/ns) -86: Performance: 167.653 0.143 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 15.181 1.581 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207417,14 +207456,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.2 +86: Time: 0.120 0.060 199.6 86: (ns/day) (hour/ns) -86: Performance: 160.282 0.150 +86: Performance: 24.350 0.986 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (277 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (885 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -207452,7 +207491,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207485,10 +207524,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.0 +86: Time: 0.192 0.096 199.8 86: (ns/day) (hour/ns) -86: Performance: 173.455 0.138 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 15.271 1.572 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207506,14 +207545,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.010 199.2 +86: Time: 0.139 0.070 199.7 86: (ns/day) (hour/ns) -86: Performance: 141.561 0.170 +86: Performance: 21.036 1.141 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (287 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (1414 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -207543,7 +207582,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207576,10 +207615,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.194 0.097 199.9 +86: Time: 0.185 0.093 199.8 86: (ns/day) (hour/ns) -86: Performance: 15.116 1.588 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 15.846 1.515 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207597,14 +207636,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 198.9 +86: Time: 0.209 0.105 199.8 86: (ns/day) (hour/ns) -86: Performance: 208.763 0.115 +86: Performance: 14.055 1.708 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (373 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (946 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -207626,7 +207665,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207659,10 +207698,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.011 199.4 +86: Time: 0.126 0.063 199.7 86: (ns/day) (hour/ns) -86: Performance: 134.846 0.178 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 23.215 1.034 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207680,14 +207719,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.0 +86: Time: 0.127 0.063 199.6 86: (ns/day) (hour/ns) -86: Performance: 183.128 0.131 +86: Performance: 23.164 1.036 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (285 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (1673 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -207721,7 +207760,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207754,10 +207793,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.0 +86: Time: 0.130 0.065 199.7 86: (ns/day) (hour/ns) -86: Performance: 165.292 0.145 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 22.480 1.068 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207775,14 +207814,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.010 199.0 +86: Time: 0.063 0.032 199.4 86: (ns/day) (hour/ns) -86: Performance: 153.108 0.157 +86: Performance: 46.252 0.519 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (286 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (1544 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -207818,7 +207857,7 @@ 86: There were 3 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207851,10 +207890,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.010 199.4 +86: Time: 0.088 0.044 199.3 86: (ns/day) (hour/ns) -86: Performance: 144.540 0.166 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 33.102 0.725 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207872,14 +207911,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 198.7 +86: Time: 0.044 0.022 198.5 86: (ns/day) (hour/ns) -86: Performance: 208.516 0.115 +86: Performance: 66.001 0.364 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (290 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (1051 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -207909,7 +207948,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207942,10 +207981,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.6 +86: Time: 0.058 0.029 199.2 86: (ns/day) (hour/ns) -86: Performance: 119.802 0.200 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 50.284 0.477 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207963,14 +208002,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.010 199.2 +86: Time: 0.036 0.018 196.3 86: (ns/day) (hour/ns) -86: Performance: 151.630 0.158 +86: Performance: 80.524 0.298 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (288 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (900 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -207996,7 +208035,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208029,10 +208068,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.011 199.5 +86: Time: 0.097 0.048 199.5 86: (ns/day) (hour/ns) -86: Performance: 137.415 0.175 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 30.348 0.791 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208050,16 +208089,16 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.1 +86: Time: 0.109 0.055 199.4 86: (ns/day) (hour/ns) -86: Performance: 124.964 0.192 +86: Performance: 26.771 0.897 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (289 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (973 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (1 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_input.mdp]: @@ -208081,7 +208120,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208114,10 +208153,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.011 199.4 +86: Time: 0.059 0.030 199.5 86: (ns/day) (hour/ns) -86: Performance: 133.407 0.180 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 49.491 0.485 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208135,14 +208174,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.007 198.9 +86: Time: 0.070 0.035 199.3 86: (ns/day) (hour/ns) -86: Performance: 219.637 0.109 +86: Performance: 41.850 0.573 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (283 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (831 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -208174,7 +208213,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208207,10 +208246,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 199.2 +86: Time: 0.054 0.027 199.4 86: (ns/day) (hour/ns) -86: Performance: 188.964 0.127 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 54.080 0.444 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208228,14 +208267,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.010 199.3 +86: Time: 0.062 0.031 199.0 86: (ns/day) (hour/ns) -86: Performance: 142.445 0.168 +86: Performance: 46.856 0.512 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (286 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (844 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -208271,7 +208310,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208304,10 +208343,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.4 +86: Time: 0.240 0.120 199.8 86: (ns/day) (hour/ns) -86: Performance: 167.076 0.144 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 12.230 1.962 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208324,15 +208363,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 48 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 198.9 +86: Time: 0.169 0.084 199.7 86: (ns/day) (hour/ns) -86: Performance: 214.259 0.112 +86: Performance: 17.400 1.379 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (283 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (1658 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -208360,7 +208402,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208393,10 +208435,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 199.4 +86: Time: 0.839 0.420 199.9 86: (ns/day) (hour/ns) -86: Performance: 163.394 0.147 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 3.500 6.857 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208414,14 +208456,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.011 199.3 +86: Time: 2.039 1.020 200.0 86: (ns/day) (hour/ns) -86: Performance: 139.592 0.172 +86: Performance: 1.440 16.664 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (287 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (3344 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -208434,7 +208476,7 @@ 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4249 ms total) +86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (20738 ms total) 86: 86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -208456,7 +208498,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208486,10 +208528,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.217 0.609 200.0 +86: Time: 0.133 0.066 199.6 86: (ns/day) (hour/ns) -86: Performance: 2.414 9.943 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 22.094 1.086 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208505,15 +208547,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 54 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.7 +86: Time: 0.356 0.178 199.9 86: (ns/day) (hour/ns) -86: Performance: 124.817 0.192 +86: Performance: 8.247 2.910 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (627 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (278 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -208533,7 +208578,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208563,10 +208608,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.007 199.0 +86: Time: 0.074 0.037 199.4 86: (ns/day) (hour/ns) -86: Performance: 198.211 0.121 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 39.452 0.608 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208582,15 +208627,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 41 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.011 199.6 +86: Time: 0.178 0.089 199.8 86: (ns/day) (hour/ns) -86: Performance: 134.849 0.178 +86: Performance: 16.503 1.454 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (26 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (176 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -208618,7 +208666,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208648,10 +208696,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.010 199.3 +86: Time: 0.092 0.046 199.6 86: (ns/day) (hour/ns) -86: Performance: 152.241 0.158 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 31.935 0.752 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208668,14 +208716,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.5 +86: Time: 0.085 0.042 199.7 86: (ns/day) (hour/ns) -86: Performance: 177.831 0.135 +86: Performance: 34.640 0.693 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (25 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (107 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -208692,7 +208740,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208723,10 +208771,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.5 +86: Time: 0.054 0.029 185.1 86: (ns/day) (hour/ns) -86: Performance: 111.759 0.215 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 50.772 0.473 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208744,14 +208792,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.6 +86: Time: 0.067 0.033 199.5 86: (ns/day) (hour/ns) -86: Performance: 121.696 0.197 +86: Performance: 43.997 0.545 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (32 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (96 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -208766,7 +208814,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208797,10 +208845,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 198.9 +86: Time: 0.059 0.030 199.1 86: (ns/day) (hour/ns) -86: Performance: 227.706 0.105 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 49.598 0.484 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208817,15 +208865,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 16 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.007 199.4 +86: Time: 0.100 0.050 199.6 86: (ns/day) (hour/ns) -86: Performance: 198.543 0.121 +86: Performance: 29.427 0.816 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (97 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -208848,7 +208899,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208879,10 +208930,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.006 198.9 +86: Time: 0.026 0.013 198.7 86: (ns/day) (hour/ns) -86: Performance: 244.303 0.098 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 112.683 0.213 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208900,14 +208951,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.009 199.5 +86: Time: 0.034 0.017 199.1 86: (ns/day) (hour/ns) -86: Performance: 171.930 0.140 +86: Performance: 85.412 0.281 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (48 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -208922,7 +208973,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208953,10 +209004,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 199.0 +86: Time: 0.030 0.015 198.8 86: (ns/day) (hour/ns) -86: Performance: 208.876 0.115 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 95.809 0.250 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208974,14 +209025,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.5 +86: Time: 0.067 0.033 199.6 86: (ns/day) (hour/ns) -86: Performance: 176.259 0.136 +86: Performance: 44.063 0.545 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (22 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (68 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -209004,7 +209055,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209035,10 +209086,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 199.0 +86: Time: 0.063 0.032 199.3 86: (ns/day) (hour/ns) -86: Performance: 227.883 0.105 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 46.448 0.517 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209056,14 +209107,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.5 +86: Time: 0.101 0.051 199.7 86: (ns/day) (hour/ns) -86: Performance: 173.959 0.138 +86: Performance: 29.022 0.827 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (21 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (96 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -209086,7 +209137,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209117,10 +209168,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 199.1 +86: Time: 0.026 0.013 198.5 86: (ns/day) (hour/ns) -86: Performance: 210.972 0.114 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 113.954 0.211 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209138,14 +209189,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 199.4 +86: Time: 0.032 0.016 199.0 86: (ns/day) (hour/ns) -86: Performance: 207.672 0.116 +86: Performance: 92.169 0.260 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (20 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (51 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -209174,7 +209225,7 @@ 86: There were 2 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209205,10 +209256,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.007 199.0 +86: Time: 0.068 0.034 199.3 86: (ns/day) (hour/ns) -86: Performance: 225.580 0.106 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 42.790 0.561 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209226,14 +209277,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.5 +86: Time: 0.030 0.015 199.0 86: (ns/day) (hour/ns) -86: Performance: 174.783 0.137 +86: Performance: 97.490 0.246 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (21 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (66 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -209256,7 +209307,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209287,10 +209338,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.097 0.049 199.7 +86: Time: 0.049 0.025 199.1 86: (ns/day) (hour/ns) -86: Performance: 30.239 0.794 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 59.821 0.401 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209308,14 +209359,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.022 199.7 +86: Time: 0.224 0.112 199.8 86: (ns/day) (hour/ns) -86: Performance: 67.735 0.354 +86: Performance: 13.088 1.834 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (78 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (158 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -209335,7 +209386,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209366,10 +209417,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 198.8 +86: Time: 0.073 0.037 199.6 86: (ns/day) (hour/ns) -86: Performance: 226.135 0.106 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 39.880 0.602 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209387,14 +209438,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.4 +86: Time: 0.137 0.069 199.1 86: (ns/day) (hour/ns) -86: Performance: 124.658 0.193 +86: Performance: 21.288 1.127 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (25 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (171 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -209414,7 +209465,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209445,10 +209496,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.006 198.8 +86: Time: 0.031 0.015 198.1 86: (ns/day) (hour/ns) -86: Performance: 243.974 0.098 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 94.793 0.253 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209466,14 +209517,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.010 199.4 +86: Time: 0.056 0.028 199.3 86: (ns/day) (hour/ns) -86: Performance: 149.236 0.161 +86: Performance: 52.023 0.461 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (24 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (74 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -209501,7 +209552,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209532,10 +209583,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 199.0 +86: Time: 0.059 0.029 199.3 86: (ns/day) (hour/ns) -86: Performance: 233.497 0.103 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 49.821 0.482 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209553,14 +209604,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.4 +86: Time: 0.105 0.053 199.7 86: (ns/day) (hour/ns) -86: Performance: 122.043 0.197 +86: Performance: 27.917 0.860 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (25 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (184 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -209580,7 +209631,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209611,10 +209662,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.009 199.3 +86: Time: 0.312 0.156 199.8 86: (ns/day) (hour/ns) -86: Performance: 167.517 0.143 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 9.401 2.553 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209632,14 +209683,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.4 +86: Time: 0.187 0.094 199.8 86: (ns/day) (hour/ns) -86: Performance: 183.155 0.131 +86: Performance: 15.704 1.528 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (22 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (383 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -209666,7 +209717,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209698,10 +209749,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.007 198.8 +86: Time: 0.095 0.048 199.4 86: (ns/day) (hour/ns) -86: Performance: 224.839 0.107 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 30.801 0.779 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209717,15 +209768,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 18 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.014 199.7 +86: Time: 0.185 0.093 199.8 86: (ns/day) (hour/ns) -86: Performance: 102.690 0.234 +86: Performance: 15.836 1.516 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (282 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (3108 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -209752,7 +209806,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209784,10 +209838,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.006 198.6 +86: Time: 0.088 0.044 199.4 86: (ns/day) (hour/ns) -86: Performance: 253.825 0.095 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 33.358 0.719 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209804,14 +209858,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.6 +86: Time: 0.129 0.065 199.8 86: (ns/day) (hour/ns) -86: Performance: 126.293 0.190 +86: Performance: 22.676 1.058 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (286 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (2736 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -209846,7 +209900,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209878,10 +209932,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 198.9 +86: Time: 0.593 0.297 199.9 86: (ns/day) (hour/ns) -86: Performance: 194.931 0.123 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 4.954 4.845 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209897,15 +209951,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 37 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.5 +86: Time: 0.547 0.274 199.9 86: (ns/day) (hour/ns) -86: Performance: 121.293 0.198 +86: Performance: 5.367 4.472 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (285 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (2417 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -209929,7 +209986,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -209962,10 +210019,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 198.7 +86: Time: 0.073 0.037 199.2 86: (ns/day) (hour/ns) -86: Performance: 163.611 0.147 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 40.225 0.597 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -209983,14 +210040,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.4 +86: Time: 0.225 0.112 199.8 86: (ns/day) (hour/ns) -86: Performance: 172.948 0.139 +86: Performance: 13.064 1.837 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (285 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (2030 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -210012,7 +210069,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210045,10 +210102,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 198.2 +86: Time: 0.033 0.017 197.2 86: (ns/day) (hour/ns) -86: Performance: 228.187 0.105 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 87.048 0.276 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210066,14 +210123,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.010 199.4 +86: Time: 0.113 0.056 199.6 86: (ns/day) (hour/ns) -86: Performance: 144.737 0.166 +86: Performance: 26.026 0.922 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (279 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (744 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -210103,7 +210160,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210135,11 +210192,14 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 10 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.007 198.3 +86: Time: 0.102 0.051 199.5 86: (ns/day) (hour/ns) -86: Performance: 217.182 0.111 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 28.801 0.833 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210157,14 +210217,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.017 199.6 +86: Time: 0.147 0.073 199.7 86: (ns/day) (hour/ns) -86: Performance: 88.192 0.272 +86: Performance: 19.989 1.201 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (289 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (3136 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -210186,7 +210246,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210219,10 +210279,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 198.5 +86: Time: 0.103 0.052 199.5 86: (ns/day) (hour/ns) -86: Performance: 189.429 0.127 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 28.400 0.845 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210239,15 +210299,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 15 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.6 +86: Time: 0.218 0.109 199.8 86: (ns/day) (hour/ns) -86: Performance: 127.285 0.189 +86: Performance: 13.453 1.784 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (282 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (2203 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -210277,7 +210340,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210310,10 +210373,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.008 198.5 +86: Time: 0.120 0.060 199.6 86: (ns/day) (hour/ns) -86: Performance: 189.633 0.127 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 24.419 0.983 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210330,15 +210393,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 17 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.4 +86: Time: 0.485 0.242 199.9 86: (ns/day) (hour/ns) -86: Performance: 177.085 0.136 +86: Performance: 6.057 3.962 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (278 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (2290 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -210368,7 +210434,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210401,10 +210467,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.008 199.0 +86: Time: 0.056 0.028 199.3 86: (ns/day) (hour/ns) -86: Performance: 174.353 0.138 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 52.424 0.458 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210422,14 +210488,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.6 +86: Time: 0.113 0.057 199.6 86: (ns/day) (hour/ns) -86: Performance: 110.948 0.216 +86: Performance: 25.926 0.926 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (279 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (1850 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -210465,7 +210531,7 @@ 86: There were 3 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210498,10 +210564,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 198.9 +86: Time: 0.073 0.037 199.5 86: (ns/day) (hour/ns) -86: Performance: 203.052 0.118 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 40.223 0.597 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210519,14 +210585,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.014 199.7 +86: Time: 0.184 0.092 199.8 86: (ns/day) (hour/ns) -86: Performance: 102.139 0.235 +86: Performance: 15.930 1.507 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (284 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (1795 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -210556,7 +210622,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210589,10 +210655,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.007 198.9 +86: Time: 2.232 1.116 200.0 86: (ns/day) (hour/ns) -86: Performance: 207.567 0.116 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 1.316 18.239 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210610,14 +210676,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.009 199.1 +86: Time: 2.801 1.401 200.0 86: (ns/day) (hour/ns) -86: Performance: 155.484 0.154 +86: Performance: 1.049 22.886 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (277 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (4868 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -210644,7 +210710,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210677,10 +210743,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.007 198.8 +86: Time: 3.521 1.761 200.0 86: (ns/day) (hour/ns) -86: Performance: 225.555 0.106 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 0.834 28.770 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210698,14 +210764,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.008 199.4 +86: Time: 2.770 1.385 200.0 86: (ns/day) (hour/ns) -86: Performance: 186.121 0.129 +86: Performance: 1.060 22.634 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (274 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (5494 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -210732,7 +210798,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210765,10 +210831,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.006 198.7 +86: Time: 2.344 1.172 200.0 86: (ns/day) (hour/ns) -86: Performance: 234.555 0.102 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 1.253 19.153 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210786,14 +210852,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.011 199.5 +86: Time: 2.418 1.209 200.0 86: (ns/day) (hour/ns) -86: Performance: 137.895 0.174 +86: Performance: 1.215 19.759 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (272 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (4143 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -210828,7 +210894,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210861,10 +210927,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.006 198.7 +86: Time: 0.182 0.091 199.8 86: (ns/day) (hour/ns) -86: Performance: 235.948 0.102 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 16.117 1.489 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210882,14 +210948,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.009 199.1 +86: Time: 3.762 1.881 200.0 86: (ns/day) (hour/ns) -86: Performance: 170.333 0.141 +86: Performance: 0.781 30.737 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (281 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (4349 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -210916,7 +210982,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210949,10 +211015,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.006 198.7 +86: Time: 2.540 1.270 200.0 86: (ns/day) (hour/ns) -86: Performance: 226.709 0.106 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 1.156 20.755 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210970,15 +211036,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.009 198.6 +86: Time: 0.055 0.027 199.2 86: (ns/day) (hour/ns) -86: Performance: 160.390 0.150 +86: Performance: 53.467 0.449 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (283 ms) -86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5240 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (2200 ms) +86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (45430 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -211007,7 +211073,7 @@ 86: 2 3 5 1.112 nm 1.000 nm 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211039,10 +211105,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.013 199.6 +86: Time: 0.051 0.025 199.2 86: (ns/day) (hour/ns) -86: Performance: 115.986 0.207 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 57.663 0.416 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211059,15 +211125,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.3 +86: Time: 0.042 0.021 199.0 86: (ns/day) (hour/ns) -86: Performance: 121.214 0.198 +86: Performance: 69.196 0.347 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (32 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (32 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (72 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (72 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -211096,7 +211162,7 @@ 86: 2 3 5 1.112 nm 1.000 nm 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211128,10 +211194,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.010 199.2 +86: Time: 0.036 0.018 198.9 86: (ns/day) (hour/ns) -86: Performance: 140.965 0.170 -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Performance: 81.756 0.294 +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211148,20 +211214,20 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.6 +86: Time: 0.051 0.026 199.4 86: (ns/day) (hour/ns) -86: Performance: 122.338 0.196 +86: Performance: 57.393 0.418 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (29 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (29 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (62 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (62 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 94 tests from 4 test suites ran. (9700 ms total) +86: [==========] 94 tests from 4 test suites ran. (66968 ms total) 86: [ PASSED ] 94 tests. -86/87 Test #86: MdrunSimulatorComparison .................. Passed 9.71 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 67.02 sec test 87 Start 87: MdrunVirtualSiteTests @@ -211202,7 +211268,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211230,24 +211296,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 7.2%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.3%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.9 +87: Time: 1.775 0.888 200.0 87: (ns/day) (hour/ns) -87: Performance: 96.510 0.249 +87: Performance: 0.876 27.394 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: trr version: GMX_trn_file (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (915 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -211273,7 +211339,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211301,23 +211367,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.4 +87: Time: 0.026 0.013 197.8 87: (ns/day) (hour/ns) -87: Performance: 116.227 0.206 +87: Performance: 59.755 0.402 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (14 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (38 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -211344,7 +211410,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211372,23 +211438,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.3%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.1 +87: Time: 0.024 0.012 198.4 87: (ns/day) (hour/ns) -87: Performance: 131.197 0.183 +87: Performance: 63.150 0.380 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (11 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (26 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -211415,7 +211481,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -211453,14 +211519,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.8 +87: Time: 0.035 0.018 198.7 87: (ns/day) (hour/ns) -87: Performance: 88.690 0.271 +87: Performance: 43.796 0.548 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (37 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -211487,7 +211553,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -211525,14 +211591,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.7 +87: Time: 0.035 0.017 198.9 87: (ns/day) (hour/ns) -87: Performance: 96.996 0.247 +87: Performance: 44.525 0.539 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (37 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -211559,7 +211625,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -211597,14 +211663,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.4 +87: Time: 0.027 0.014 198.5 87: (ns/day) (hour/ns) -87: Performance: 121.598 0.197 +87: Performance: 57.119 0.420 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (34 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -211636,7 +211702,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -211670,18 +211736,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.3 +87: Time: 0.079 0.040 199.4 87: (ns/day) (hour/ns) -87: Performance: 126.557 0.190 +87: Performance: 19.518 1.230 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (63 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -211713,7 +211779,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -211751,14 +211817,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.9 +87: Time: 0.034 0.017 198.9 87: (ns/day) (hour/ns) -87: Performance: 75.159 0.319 +87: Performance: 45.591 0.526 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (39 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -211790,7 +211856,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -211828,14 +211894,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.7 +87: Time: 0.036 0.019 196.1 87: (ns/day) (hour/ns) -87: Performance: 99.598 0.241 +87: Performance: 42.002 0.571 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (64 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -211862,7 +211928,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211890,23 +211956,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 24%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 4.9%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.7 +87: Time: 0.021 0.011 197.5 87: (ns/day) (hour/ns) -87: Performance: 114.420 0.210 +87: Performance: 73.573 0.326 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (11 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (26 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -211932,7 +211998,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211960,23 +212026,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.4%. -87: The balanceable part of the MD step is 21%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.3 +87: Time: 0.023 0.012 196.8 87: (ns/day) (hour/ns) -87: Performance: 116.962 0.205 +87: Performance: 67.445 0.356 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (25 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -212005,7 +212071,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212039,18 +212105,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.4 +87: Time: 0.022 0.011 197.7 87: (ns/day) (hour/ns) -87: Performance: 112.285 0.214 +87: Performance: 68.720 0.349 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (34 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -212077,7 +212143,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212111,18 +212177,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.442 0.221 200.0 +87: Time: 0.026 0.013 197.0 87: (ns/day) (hour/ns) -87: Performance: 3.521 6.815 +87: Performance: 59.235 0.405 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (230 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (37 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -212151,7 +212217,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212185,18 +212251,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.1 +87: Time: 0.041 0.021 198.6 87: (ns/day) (hour/ns) -87: Performance: 134.714 0.178 +87: Performance: 37.341 0.643 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (49 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -212223,7 +212289,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212261,14 +212327,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.4 +87: Time: 0.031 0.016 198.2 87: (ns/day) (hour/ns) -87: Performance: 116.626 0.206 +87: Performance: 49.812 0.482 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (48 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -212297,7 +212363,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212331,18 +212397,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.4 +87: Time: 0.034 0.017 198.4 87: (ns/day) (hour/ns) -87: Performance: 127.285 0.189 +87: Performance: 45.675 0.525 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (41 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -212369,7 +212435,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212403,18 +212469,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.059 0.030 199.7 +87: Time: 0.062 0.031 199.2 87: (ns/day) (hour/ns) -87: Performance: 26.239 0.915 +87: Performance: 24.876 0.965 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (39 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (59 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -212441,7 +212507,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212475,18 +212541,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.0 +87: Time: 0.033 0.017 198.6 87: (ns/day) (hour/ns) -87: Performance: 74.468 0.322 +87: Performance: 46.521 0.516 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (43 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -212525,7 +212591,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 87: @@ -212559,18 +212625,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.5 +87: Time: 0.027 0.014 187.9 87: (ns/day) (hour/ns) -87: Performance: 119.150 0.201 +87: Performance: 55.044 0.436 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (51 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -212597,7 +212663,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 87: @@ -212631,18 +212697,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.5 +87: Time: 0.026 0.013 198.2 87: (ns/day) (hour/ns) -87: Performance: 119.512 0.201 +87: Performance: 59.378 0.404 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (48 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -212669,7 +212735,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 87: @@ -212703,18 +212769,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.6 +87: Time: 0.022 0.011 196.6 87: (ns/day) (hour/ns) -87: Performance: 103.925 0.231 +87: Performance: 69.578 0.345 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (43 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -212727,28 +212793,28 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (596 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1770 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (629 ms total) +87: [==========] 37 tests from 2 test suites ran. (1873 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.64 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 1.89 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 192.83 sec*proc (85 tests) -IntegrationTest = 88.17 sec*proc (28 tests) -MpiTest = 121.76 sec*proc (21 tests) -QuickGpuTest = 20.40 sec*proc (20 tests) -SlowGpuTest = 157.03 sec*proc (14 tests) -SlowTest = 101.86 sec*proc (13 tests) -UnitTest = 2.79 sec*proc (44 tests) +GTest = 608.72 sec*proc (85 tests) +IntegrationTest = 300.33 sec*proc (28 tests) +MpiTest = 321.23 sec*proc (21 tests) +QuickGpuTest = 61.16 sec*proc (20 tests) +SlowGpuTest = 502.62 sec*proc (14 tests) +SlowTest = 296.57 sec*proc (13 tests) +UnitTest = 11.82 sec*proc (44 tests) -Total Test time (real) = 113.39 sec +Total Test time (real) = 358.71 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.3/build/mpi/lib /usr/bin/make -j42 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.3/build/mpi/lib /usr/bin/make -j20 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -212760,161 +212826,179 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter 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'/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/tmpi_malloc.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/gmx_arpack.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvar.cpp +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvar_neuralnetworkcompute.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvaratoms.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF 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CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/matrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_apath.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_combination.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 2%] Built target scanner cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_distances.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 2%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_gpath.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvardeps.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvargrid.cpp -[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparse.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy.cpp -[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_io.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_replicas.cpp -[ 2%] Built target mdrun_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 4%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_tcl.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_volmaps.cpp -[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript_commands.cpp @@ -212924,24 +213008,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 2%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 2%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 4%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 4%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 4%] Built target pulling @@ -212952,25 +213018,25 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidesimulationworkload.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/forceelement.cpp @@ -212986,14 +213052,14 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/statepropagatordata.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 4%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 8%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 8%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 11%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' @@ -213025,6 +213091,15 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.3/build/mpi/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/keyvaluetree.cpp @@ -213047,16 +213122,8 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.3/build/mpi/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp @@ -213091,7 +213158,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp @@ -213812,57 +213878,57 @@ [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix 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api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdsignals.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/calculator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g 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-I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/transformations.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/convertGmxToNblib.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/setup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so @@ -213871,19 +213937,19 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp/sessionresources.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/module.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/export_context.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp @@ -213900,17 +213966,17 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 97%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp/nullpotential.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp: In lambda function: @@ -213958,11 +214024,11 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi && /usr/bin/strip /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/gmxapi_staging/gmxapi/_gmxapi.cpython-312-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 97%] Built target _gmxapi +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2024.3/build/mpi/lib/myplugin.cpython-312-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 97%] Built target gmxapi_extension -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +[ 97%] Built target gmxapi_extension cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [100%] Built target nblib @@ -213974,10 +214040,10 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -213991,7 +214057,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp +/usr/bin/make -j20 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2024.3/build/mpi-dp//CMakeFiles/progress.marks @@ -214000,133 +214066,141 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options 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/build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/scanner.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -isystem 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-MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/atomic.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options 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-fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/lock.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwt.c -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/pthreads.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd 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-Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/behaviorcollection.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/fixpoint.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && 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CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/gmx.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/gmx_arpack.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/energyanalysis 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/abstractoption.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/energyterm.cpp +[ 0%] Built target release-version-info +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/nonbonded_bench.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/huffmem.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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/usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/vals16.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/warnmalloc.c -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/widemuldiv.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 2%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_restraint.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvaratoms.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias.cpp +[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/nonbonded_bench.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/optionsection.cpp +[ 2%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/lib/md5.c +cd 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/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_apath.cpp @@ -214136,28 +214210,34 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_protein.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_rotations.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 2%] Built target gmx_objlib +[ 2%] Built target scanner +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_volmaps.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 4%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparams.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_tcl.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvars_memstream.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarscript_commands_bias.cpp @@ -214165,26 +214245,14 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 4%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullcoordexpressionparser.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 8%] Built target options cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 4%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 6%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 8%] Built target pulling +[ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' @@ -214193,21 +214261,21 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidegpuusage.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include 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cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src 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/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include 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-msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/modularsimulator.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 14%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include 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/usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp @@ -214228,13 +214298,9 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/trajectoryelement.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 10%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 14%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' [ 14%] Built target taskassignment +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend @@ -214268,6 +214334,15 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/inmemoryserializer.cpp +In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/keyvaluetreemdpwriter.cpp @@ -214289,15 +214364,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include 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-O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/txtdump.cpp @@ -214312,6 +214378,7 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp @@ -214337,7 +214404,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include 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/build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp @@ -215054,47 +215120,50 @@ [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdmodule.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include 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'/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/context.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include 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/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include 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-I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/system.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/particlesequencer.cpp +cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/simulationstate.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/calculator.cpp @@ -215102,9 +215171,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/setup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so @@ -215122,11 +215188,11 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/samples/argon-forces-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -215140,7 +215206,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.3/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.3/build/mpi/lib /usr/bin/make -j20 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -215153,112 +215219,112 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 0%] Built target gmx_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 0%] Built target scanner +[ 1%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/src/gtest-all.cc +[ 2%] Built target tng_io_obj +[ 2%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 0%] Built target lmfit_objlib -[ 0%] Built target gmx_objlib -[ 0%] Built target mdrun_objlib -[ 0%] Built target release-version-info -[ 0%] Built target linearalgebra -[ 1%] Built target tng_io_obj -[ 1%] Built target energyanalysis -[ 1%] Built target scanner +[ 2%] Built target linearalgebra +[ 2%] Built target options +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target thread_mpi +[ 2%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 2%] Built target options +[ 2%] Built target energyanalysis +[ 2%] Built target mdrun_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 5%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build @@ -215267,9 +215333,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' @@ -215294,10 +215360,10 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 56%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' @@ -215316,8 +215382,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.3/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/spc2.top make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. @@ -215337,28 +215403,28 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +[ 59%] Built target gmxapi_extension_resources /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 59%] Built target methane-water-integration -[ 59%] Built target gmxapi_extension_resources -[ 59%] Built target argon-forces-integration -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[ 59%] Built target methane-water-integration make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +[ 59%] Built target argon-forces-integration make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' @@ -215379,7 +215445,7 @@ There were 2 NOTEs -Setting the LD random seed to -189862405 +Setting the LD random seed to 1508900491 Generated 3 of the 3 non-bonded parameter combinations @@ -215413,9 +215479,9 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/src/gtest_main.cc +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/src/gmock-all.cc @@ -215428,13 +215494,13 @@ /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/tests/test_histogram.cpp @@ -215493,431 +215559,554 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/tests/xvgtest_tests.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include 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CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock 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--verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 60%] Built target utility-mpi-test +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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&& /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +[ 60%] Built target applied_forces-test +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests 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'/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests/exclusions.cpp +[ 61%] Built target mdrun_test_infrastructure +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 63%] Built target density_fitting_applied_forces-test +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem 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'/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem 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directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/settle.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 63%] Built target nonbonded-fep-test +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.3/build/mpi 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/arrayrefwithpadding.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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--verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 63%] Built target colvars_applied_forces-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o 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/usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/position_restraints.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 63%] Built target domdec-test +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/coordinatetransformation.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 63%] Built target awh-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 63%] Built target fft-test +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/abstractoptionstorage.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src 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/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft.cpp -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests && 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/com.cpp -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/tests/abstractoptionstorage.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/exponentialdistribution.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/timing/tests/timing.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 67%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/tests/usergpuids.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/normaldistribution.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 68%] Built target timing-test +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 69%] Built target hardware-test +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/calcvir.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +[ 69%] Built target pbcutil-test +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 60%] Built target restraintpotential-test -cd 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/genion.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/normaldistribution.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 60%] Built target pull-test -cd 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests/device_management.cpp -cd 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c 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../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 61%] Built target testutils-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constrtestrunners.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 63%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdspan/tests/layouts.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 63%] Built target domdec-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/biasgrid.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/random/tests/seed.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +[ 69%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -215926,21 +216115,22 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp -cd 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 73%] Built target options-test +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 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'/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 67%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/readir.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/mock_datamodule.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 69%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c 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../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/paddedvector.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/vectypes.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external 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/build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/leapfrog.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/tests/correlationdataset.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 69%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/enumerationhelpers.cpp -[ 69%] Built target topology-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/fixedcapacityvector.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp +[ 75%] Built target random-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -216127,106 +216218,70 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/physicalnodecommunicator.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 75%] Built target ewald-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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'/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF 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directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/tools/tests/make_ndx.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g 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-Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 71%] Built target gmxpreprocess-test +[ 77%] Built target pdb2gmx2-test cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/parrinellorahman.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 71%] Built target pdb2gmx3-test -cd 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/outputfiles.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxpreprocess/tests/readir.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 78%] Built target mdtypes-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/tests/selectioncollection.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/interactiveMD.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/simulationsignal.cpp +[ 80%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -216284,51 +216365,38 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/updategroups.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 77%] Built target options-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/setstarttime.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/tests/settimestep.cpp +[ 81%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi 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-I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/wholemoleculetransform.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/initialconstraints.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 84%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 77%] Built target tool-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/boxdeformation.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/replicaexchange.cpp +[ 85%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/multisimtest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 78%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 85%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend -[ 80%] Built target analysisdata-test-shared -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[4]: 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/build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/simple_mdrun.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 85%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -216425,7 +216512,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -216433,25 +216525,28 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include 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-DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/freezegroups.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 88%] Built target selection-test +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 88%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -216467,6 +216575,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 88%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -216474,139 +216588,169 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem 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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 81%] Built target mdlib-test +[ 88%] Built target mdrun-multisim-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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"CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 89%] Built target fileio-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.3/build/mpi 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Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/context.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem 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-MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/runner.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" +[ 89%] Built target mdrun-multisim-replex-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/integrator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 89%] Built target mdrun-coordination-coupling-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/system.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build +[ 90%] Built target mdrun-rotation-test +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests/setup.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem 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/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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'/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp +[ 93%] Built target mdrun-fep-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/util/tests/traits.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 81%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 81%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/restraint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 81%] Built target minimize-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/status.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 82%] Built target fileio-test -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/stopsignaler.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 93%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.3/build/mpi 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/analysisdata.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include 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/build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 93%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests 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CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 84%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/build/reproducible-path/gromacs-2024.3/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 84%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c 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../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 84%] Built target workflow-details-mpi-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/kernels.cpp -[ 84%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/angle.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" 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../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/runner.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 84%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 85%] Built target mdrun-mpi-test +[ 93%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o 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../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 93%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 85%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/system.cpp -[ 85%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/version.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 85%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 86%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api 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/build/reproducible-path/gromacs-2024.3/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 88%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +[ 94%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 88%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/stopsignaler.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 88%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include 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-I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/tests/average.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 88%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/tests/cmdlineparser.cpp +[ 94%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/shiftforces.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/virials.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 90%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/tests/pbcholder.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -[ 92%] Built target mdrun-fep-test +[ 96%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/nblib/listed_forces/tests/transformations.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 92%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/dssp.cpp +[ 96%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 96%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/distance.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/msd.cpp -cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/pairdist.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 93%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 94%] Built target gmxapi-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 94%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api -I/build/reproducible-path/gromacs-2024.3/src/testutils/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/api/nblib/tests -I/build/reproducible-path/gromacs-2024.3/api/nblib/include -I/build/reproducible-path/gromacs-2024.3/api/nblib -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -[ 94%] Built target mdrun-pull-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 96%] Built target commandline-test cd /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" 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../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' @@ -216892,7 +216958,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -216906,7 +216972,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -69341601 +1: Setting the LD random seed to -168857157 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -216929,10 +216995,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.025 0.012 199.3 +1: Time: 0.128 0.064 199.4 1: (ns/day) (hour/ns) -1: Performance: 40.653 0.590 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (239 ms) +1: Performance: 7.890 3.042 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2825 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -216951,7 +217017,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -216965,7 +217031,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2007971299 +1: Setting the LD random seed to 2145361174 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -216988,10 +217054,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.017 0.009 199.1 +1: Time: 0.118 0.059 199.5 1: (ns/day) (hour/ns) -1: Performance: 57.774 0.415 -1: [ OK ] GmxApiTest.RunnerBasicMD (234 ms) +1: Performance: 8.556 2.805 +1: [ OK ] GmxApiTest.RunnerBasicMD (2843 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217010,7 +217076,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217028,7 +217094,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -378340129 +1: Setting the LD random seed to -1344966145 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217051,10 +217117,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.2 +1: Time: 0.140 0.070 199.3 1: (ns/day) (hour/ns) -1: Performance: 384.320 0.062 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 50.376 0.476 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217072,10 +217138,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.2 +1: Time: 0.755 0.378 199.9 1: (ns/day) (hour/ns) -1: Performance: 402.338 0.060 -1: [ OK ] GmxApiTest.RunnerReinitialize (232 ms) +1: Performance: 9.377 2.559 +1: [ OK ] GmxApiTest.RunnerReinitialize (2767 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217094,7 +217160,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217108,7 +217174,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -276833379 +1: Setting the LD random seed to 1790310327 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217131,14 +217197,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.1 +1: Time: 0.286 0.143 199.5 1: (ns/day) (hour/ns) -1: Performance: 57.326 0.419 +1: Performance: 3.535 6.790 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217173,11 +217239,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.017 0.008 199.5 +1: Time: 0.184 0.092 199.6 1: (ns/day) (hour/ns) -1: Performance: 59.852 0.401 +1: Performance: 5.506 4.359 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (232 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (3157 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -217198,7 +217264,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: @@ -217212,7 +217278,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -58737167 +1: Setting the LD random seed to 1182583781 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217235,10 +217301,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.1 +1: Time: 0.103 0.052 199.3 1: (ns/day) (hour/ns) -1: Performance: 93.447 0.257 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 16.248 1.477 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -217256,10 +217322,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.019 0.009 199.2 +1: Time: 0.094 0.047 199.3 1: (ns/day) (hour/ns) -1: Performance: 35.866 0.669 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (248 ms) +1: Performance: 7.181 3.342 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2261 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217278,7 +217344,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -67862543 +1: Setting the LD random seed to 1945000830 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217297,17 +217363,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (198 ms) +1: [ OK ] GmxApiTest.SystemConstruction (1330 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1386 ms total) +1: [----------] 9 tests from GmxApiTest (15186 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1401 ms total) +1: [==========] 9 tests from 1 test suite ran. (15425 ms total) 1: [ PASSED ] 9 tests. - 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.77 sec + 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 17.31 sec test 2 Start 2: GmxapiMpiTests @@ -217318,19 +217384,19 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (16 ms) +2: [ OK ] GmxApiTest.AllContext (256 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (25 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (266 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (16 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (240 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -494948371 -2: Setting the LD random seed to -1828724897 +2: Setting the LD random seed to 1811464125 +2: Setting the LD random seed to -268439809 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217341,12 +217407,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217355,6 +217415,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217363,15 +217431,21 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: This run will generate roughly 0 Mb of data +2: +2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: There were 2 NOTEs +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: This run will generate roughly 0 Mb of data +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217381,24 +217455,16 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: -2: 2: This run will generate roughly 0 Mb of data 2: 2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -217410,28 +217476,26 @@ 2: 2: starting mdrun 'Water and methane' 2: 2 steps, 0.0 ps. -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (243 ms) -2: [ RUN ] GmxApiTest.RunnerBasicMD 2: 2: Writing final coordinates. +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2534 ms) 2: -2: NOTE: 48 % of the run time was spent communicating energies, +2: NOTE: 39 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.036 0.009 396.2 +2: Time: 0.177 0.044 398.9 2: (ns/day) (hour/ns) -2: Performance: 55.052 0.436 -2: Setting the LD random seed to 1460657895 -2: Setting the LD random seed to 1878367727 +2: Performance: 11.406 2.104 +2: [ RUN ] GmxApiTest.RunnerBasicMD +2: Setting the LD random seed to -5505537 +2: Setting the LD random seed to -8954995 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -217439,16 +217503,15 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217457,27 +217520,32 @@ 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: There were 2 NOTEs 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. 2: +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: There were 2 NOTEs +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: @@ -217485,8 +217553,6 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -217494,7 +217560,7 @@ 2: 2: 2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -217508,30 +217574,28 @@ 2: 2 steps, 0.0 ps. 2: 2: Writing final coordinates. -2: [ OK ] GmxApiTest.RunnerBasicMD (241 ms) -2: [ RUN ] GmxApiTest.RunnerReinitialize 2: -2: NOTE: 48 % of the run time was spent communicating energies, +2: NOTE: 12 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 35 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.032 0.008 395.6 +2: Time: 0.456 0.114 399.5 2: (ns/day) (hour/ns) -2: Performance: 62.359 0.385 -2: Setting the LD random seed to 1306295797 -2: Setting the LD random seed to -673972260 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Performance: 4.430 5.417 +2: [ OK ] GmxApiTest.RunnerBasicMD (2309 ms) +2: [ RUN ] GmxApiTest.RunnerReinitialize +2: Setting the LD random seed to -47204626 +2: Setting the LD random seed to -842531585 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -217547,6 +217611,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217555,15 +217627,13 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: +2: This run will generate roughly 0 Mb of data 2: +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: This run will generate roughly 0 Mb of data +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: There were 2 NOTEs +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217573,14 +217643,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -217589,8 +217651,16 @@ 2: 2: There were 2 NOTEs 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -217600,12 +217670,12 @@ 2: 2: Using 2 OpenMP threads per MPI process 2: +2: starting mdrun 'Water and methane' +2: 20 steps, 0.0 ps. 2: 2: 2: Received the remote INT/TERM signal, stopping within 200 steps 2: -2: starting mdrun 'Water and methane' -2: 20 steps, 0.0 ps. 2: 2: 2: Received the remote INT/TERM signal, stopping within 200 steps @@ -217613,14 +217683,14 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 45 % of the run time was spent communicating energies, +2: NOTE: 24 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.039 0.010 396.2 +2: Time: 0.707 0.179 395.4 2: (ns/day) (hour/ns) -2: Performance: 360.876 0.067 -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Performance: 19.825 1.211 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -217635,17 +217705,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 45 % of the run time was spent communicating energies, +2: NOTE: 12 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.037 0.009 396.4 +2: Time: 0.915 0.229 399.8 2: (ns/day) (hour/ns) -2: Performance: 379.657 0.063 -2: [ OK ] GmxApiTest.RunnerReinitialize (243 ms) +2: Performance: 15.484 1.550 +2: Setting the LD random seed to -287969865 +2: [ OK ] GmxApiTest.RunnerReinitialize (2864 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to 937514877 -2: Setting the LD random seed to -1091584585 +2: Setting the LD random seed to -286433283 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217659,19 +217729,12 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: @@ -217681,16 +217744,23 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217699,13 +217769,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -217713,10 +217776,17 @@ 2: 2: 2: There were 2 NOTEs +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -217731,20 +217801,6 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 48 % of the run time was spent communicating energies, -2: you might want to increase some nst* mdp options -2: -2: Core t (s) Wall t (s) (%) -2: Time: 0.034 0.008 395.9 -2: (ns/day) (hour/ns) -2: Performance: 59.609 0.403 -2: trr version: GMX_trn_file (single precision) -2: -2: trr version: GMX_trn_file (single precision) -2: -2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -217762,25 +217818,39 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: trr version: GMX_trn_file (single precision) +2: +2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps -2: Step to be made during run 2 -2: Runtime for the run 0.00390625 ps -2: Run end step 2 -2: Run end time 0.00390625 ps +2: Step to be made during run 4 +2: Runtime for the run 0.0078125 ps +2: Run end step 4 +2: Run end time 0.0078125 ps 2: 2: 2: Output file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 -2: Setting nsteps to 4 2: Runtime for the run 0.0078125 ps 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: NOTE: 45 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: +2: Core t (s) Wall t (s) (%) +2: Time: 2.032 0.508 399.8 +2: (ns/day) (hour/ns) +2: Performance: 0.996 24.092 +2: trr version: GMX_trn_file (single precision) +2: +2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +2: Setting nsteps to 4 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -217795,21 +217865,21 @@ 2: 2: Writing final coordinates. 2: +2: 2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.032 0.008 397.1 +2: Time: 4.386 1.097 399.9 2: (ns/day) (hour/ns) -2: Performance: 62.216 0.386 +2: Performance: 0.462 51.997 2: -2: -2: [ OK ] GmxApiTest.RunnerChainedMD (241 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (4653 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -75498113 -2: Setting the LD random seed to -358744966 +2: Setting the LD random seed to -1148453422 +2: Setting the LD random seed to -68051536 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217819,15 +217889,25 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217837,7 +217917,13 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217847,14 +217933,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -217863,7 +217941,7 @@ 2: 2: There were 2 NOTEs 2: -2: This run will generate roughly 0 Mb of data +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -217871,16 +217949,8 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: 2: This run will generate roughly 0 Mb of data -2: -2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 2: @@ -217897,20 +217967,30 @@ 2: 2: 2: Dynamic load balancing report: -2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 5.5%. -2: The balanceable part of the MD step is 16%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.9%. +2: DLB was turned on during the run due to measured imbalance. +2: Average load imbalance: 25.0%. +2: The balanceable part of the MD step is 27%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 6.8%. +2: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +2: +2: NOTE: 6.8 % of the available CPU time was lost due to load imbalance +2: in the domain decomposition. +2: You can consider manually changing the decomposition (option -dd); +2: e.g. by using fewer domains along the box dimension in which there is +2: considerable inhomogeneity in the simulated system. +2: +2: NOTE: 36 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: -2: NOTE: 46 % of the run time was spent communicating energies, +2: NOTE: 14 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.039 0.010 396.3 +2: Time: 0.659 0.165 399.7 2: (ns/day) (hour/ns) -2: Performance: 86.813 0.276 -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Performance: 5.116 4.691 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -217928,34 +218008,32 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 6.4%. -2: The balanceable part of the MD step is 6%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.4%. +2: Average load imbalance: 13.0%. +2: The balanceable part of the MD step is 38%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 4.9%. +2: 2: +2: NOTE: 12 % of the run time was spent in domain decomposition, +2: 2 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 47 % of the run time was spent communicating energies, +2: NOTE: 45 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.036 0.009 396.3 +2: Time: 0.360 0.112 321.8 2: (ns/day) (hour/ns) -2: Performance: 36.891 0.651 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (259 ms) +2: Performance: 3.014 7.962 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2695 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to -417333350 -2: Setting the LD random seed to -436636961 +2: Setting the LD random seed to -251961554 +2: Setting the LD random seed to 2113926139 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -217971,6 +218049,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217981,15 +218067,11 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: There were 2 NOTEs +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217999,14 +218081,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -218014,17 +218088,27 @@ 2: 2: 2: There were 2 NOTEs -2: [ OK ] GmxApiTest.SystemConstruction (200 ms) +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: [ OK ] GmxApiTest.SystemConstruction (1701 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (1489 ms total) +2: [----------] 13 tests from GmxApiTest (17574 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (1506 ms total) +2: [==========] 13 tests from 1 test suite ran. (17852 ms total) 2: [ PASSED ] 13 tests. - 2/91 Test #2: GmxapiMpiTests ............................... Passed 1.87 sec + 2/91 Test #2: GmxapiMpiTests ............................... Passed 19.31 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -218052,7 +218136,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1090621572 +3: Setting the LD random seed to -105381901 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -218071,7 +218155,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (207 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (2237 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -218090,7 +218174,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -50495601 +3: Setting the LD random seed to 2131484095 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -218109,13 +218193,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (192 ms) -3: [----------] 2 tests from GmxApiTest (401 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (2325 ms) +3: [----------] 2 tests from GmxApiTest (4562 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (416 ms total) +3: [==========] 2 tests from 1 test suite ran. (4912 ms total) 3: [ PASSED ] 2 tests. - 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.79 sec + 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 6.66 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -218126,11 +218210,14 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -34128497 +4: Setting the LD random seed to -2367554 +4: Setting the LD random seed to -1379939331 +4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 -4: Setting the LD random seed to 2043671230 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -218138,13 +218225,11 @@ 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: NOTE 1 [file spc_and_methane.top, line 33]: -4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -4: the time step of 2.0e-03 ps. -4: Maybe you forgot to change the constraints mdp option. +4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 +4: Excluding 2 bonded neighbours molecule type 'SOL' +4: +4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: @@ -218152,27 +218237,10 @@ 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data 4: -4: There were 2 NOTEs -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 -4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -218181,6 +218249,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218191,6 +218267,14 @@ 4: 4: This run will generate roughly 0 Mb of data 4: +4: NOTE 1 [file spc_and_methane.top, line 33]: +4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +4: the time step of 2.0e-03 ps. +4: Maybe you forgot to change the constraints mdp option. +4: +4: Number of degrees of freedom in T-Coupling group System is 18.00 +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -218198,10 +218282,10 @@ 4: 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (533 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (2595 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to 771578538 -4: Setting the LD random seed to -1109156123 +4: Setting the LD random seed to -406890563 +4: Setting the LD random seed to 2147466678 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -218211,15 +218295,12 @@ 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: Excluding 2 bonded neighbours molecule type 'SOL' +4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -218227,19 +218308,18 @@ 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: NOTE 1 [file spc_and_methane.top, line 33]: -4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -4: the time step of 2.0e-03 ps. -4: Maybe you forgot to change the constraints mdp option. -4: +4: Excluding 2 bonded neighbours molecule type 'SOL' 4: +4: Excluding 3 bonded neighbours molecule type 'methane' 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: Number of degrees of freedom in T-Coupling group System is 18.00 -4: Number of degrees of freedom in T-Coupling group System is 18.00 +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -218247,13 +218327,18 @@ 4: 4: 4: +4: This run will generate roughly 0 Mb of data +4: 4: There were 2 NOTEs 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. +4: NOTE 1 [file spc_and_methane.top, line 33]: +4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +4: the time step of 2.0e-03 ps. +4: Maybe you forgot to change the constraints mdp option. 4: 4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: @@ -218261,24 +218346,23 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: This run will generate roughly 0 Mb of data +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. 4: -4: This run will generate roughly 0 Mb of data 4: -4: This run will generate roughly 0 Mb of data 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (197 ms) -4: [----------] 2 tests from GmxApiTest (731 ms total) +4: [ OK ] GmxApiTest.CreateApiWorkflow (1602 ms) +4: [----------] 2 tests from GmxApiTest (4215 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (747 ms total) +4: [==========] 2 tests from 1 test suite ran. (4479 ms total) 4: [ PASSED ] 2 tests. - 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.11 sec + 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 5.78 sec test 5 Start 5: NbLibListedForcesTests @@ -218303,8 +218387,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -5: [----------] 8 tests from NBlibTest (14 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (145 ms) +5: [----------] 8 tests from NBlibTest (146 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -218328,10 +218412,10 @@ 5: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest 5: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest -5: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) +5: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (15 ms) 5: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 5: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -5: [----------] 7 tests from ThreeCenter (0 ms total) +5: [----------] 7 tests from ThreeCenter (16 ms total) 5: 5: [----------] 5 tests from TwoCenter 5: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -218361,8 +218445,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -5: [----------] 1 test from LinearChainDataFixture (0 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (67 ms) +5: [----------] 1 test from LinearChainDataFixture (67 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -218442,9 +218526,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (17 ms total) +5: [==========] 44 tests from 22 test suites ran. (232 ms total) 5: [ PASSED ] 44 tests. - 5/91 Test #5: NbLibListedForcesTests ....................... Passed 0.38 sec + 5/91 Test #5: NbLibListedForcesTests ....................... Passed 2.22 sec test 6 Start 6: NbLibSamplesTestArgon @@ -218455,7 +218539,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/91 Test #6: NbLibSamplesTestArgon ........................ Passed 0.01 sec + 6/91 Test #6: NbLibSamplesTestArgon ........................ Passed 0.05 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -218464,7 +218548,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 7/91 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.01 sec + 7/91 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.19 sec test 8 Start 8: NbLibUtilTests @@ -218517,7 +218601,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/91 Test #8: NbLibUtilTests ............................... Passed 0.36 sec + 8/91 Test #8: NbLibUtilTests ............................... Passed 1.96 sec test 9 Start 9: NbLibSetupTests @@ -218643,8 +218727,8 @@ 9: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM 9: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM (0 ms) 9: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU -9: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) -9: [----------] 15 tests from NbnxmSetupTest (0 ms total) +9: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (4 ms) +9: [----------] 15 tests from NbnxmSetupTest (4 ms total) 9: 9: [----------] 1 test from VirialsTest 9: [ RUN ] VirialsTest.computeVirialTensorWorks @@ -218652,9 +218736,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (2 ms total) +9: [==========] 57 tests from 3 test suites ran. (7 ms total) 9: [ PASSED ] 57 tests. - 9/91 Test #9: NbLibSetupTests .............................. Passed 0.38 sec + 9/91 Test #9: NbLibSetupTests .............................. Passed 1.75 sec test 10 Start 10: NbLibTprTests @@ -218697,7 +218781,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (5 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (124 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -218741,7 +218825,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (3 ms) +10: [ OK ] TprReaderTest.Spc2Reads (67 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -218775,7 +218859,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (3 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (36 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -218809,13 +218893,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (3 ms) -10: [----------] 4 tests from TprReaderTest (15 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (39 ms) +10: [----------] 4 tests from TprReaderTest (269 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (30 ms total) +10: [==========] 4 tests from 1 test suite ran. (540 ms total) 10: [ PASSED ] 4 tests. -10/91 Test #10: NbLibTprTests ................................ Passed 0.39 sec +10/91 Test #10: NbLibTprTests ................................ Passed 2.11 sec test 11 Start 11: NbLibIntegrationTests @@ -218826,7 +218910,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 20 tests from NBlibTest 11: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 11: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 11: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -218834,7 +218918,7 @@ 11: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 11: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect -11: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) +11: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (8 ms) 11: [ RUN ] NBlibTest.ExpectedNumberOfForces 11: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 11: [ RUN ] NBlibTest.CanIntegrateSystem @@ -218860,17 +218944,17 @@ 11: [ RUN ] NBlibTest.SimulationStateCanAssign 11: [ OK ] NBlibTest.SimulationStateCanAssign (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasBox -11: [ OK ] NBlibTest.SimulationStateHasBox (0 ms) +11: [ OK ] NBlibTest.SimulationStateHasBox (8 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectCoordinates 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (4 ms total) +11: [----------] 20 tests from NBlibTest (23 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (4 ms total) +11: [==========] 20 tests from 1 test suite ran. (24 ms total) 11: [ PASSED ] 20 tests. -11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.36 sec +11/91 Test #11: NbLibIntegrationTests ........................ Passed 1.70 sec test 12 Start 12: NbLibIntegratorTests @@ -218887,7 +218971,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.36 sec +12/91 Test #12: NbLibIntegratorTests ......................... Passed 1.48 sec test 13 Start 13: TestUtilsUnitTests @@ -218898,7 +218982,7 @@ 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -218917,13 +219001,13 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (5 ms total) 13: 13: [----------] 34 tests from ReferenceDataTest 13: [ RUN ] ReferenceDataTest.HandlesSimpleData 13: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesFloatingPointData -13: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) +13: [ OK ] ReferenceDataTest.HandlesFloatingPointData (7 ms) 13: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 13: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesStringBlockData @@ -218985,10 +219069,10 @@ 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (8 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 34 tests from ReferenceDataTest (6 ms total) +13: [----------] 34 tests from ReferenceDataTest (24 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -219030,9 +219114,9 @@ 13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 59 tests from 5 test suites ran. (10 ms total) +13: [==========] 59 tests from 5 test suites ran. (30 ms total) 13: [ PASSED ] 59 tests. -13/91 Test #13: TestUtilsUnitTests ........................... Passed 0.37 sec +13/91 Test #13: TestUtilsUnitTests ........................... Passed 1.75 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -219043,13 +219127,13 @@ 14: [----------] Global test environment set-up. 14: [----------] 1 test from MpiSelfTest 14: [ RUN ] MpiSelfTest.Runs -14: [ OK ] MpiSelfTest.Runs (0 ms) -14: [----------] 1 test from MpiSelfTest (0 ms total) +14: [ OK ] MpiSelfTest.Runs (3 ms) +14: [----------] 1 test from MpiSelfTest (3 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 1 test from 1 test suite ran. (0 ms total) +14: [==========] 1 test from 1 test suite ran. (3 ms total) 14: [ PASSED ] 1 test. -14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.36 sec +14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 1.44 sec test 15 Start 15: UtilityUnitTests @@ -219742,10 +219826,10 @@ 15: [ RUN ] LoggerTest.LogsToMultipleStreams 15: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleFiles -15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) +15: [ OK ] LoggerTest.LogsToMultipleFiles (9 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (0 ms total) +15: [----------] 7 tests from LoggerTest (10 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -220025,7 +220109,7 @@ 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -15: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +15: [----------] 11 tests from WithInputPaths/PathSearchTest (5 ms total) 15: 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -220045,12 +220129,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 400 tests from 62 test suites ran. (8 ms total) +15: [==========] 400 tests from 62 test suites ran. (22 ms total) 15: [ PASSED ] 400 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/91 Test #15: UtilityUnitTests ............................. Passed 0.38 sec +15/91 Test #15: UtilityUnitTests ............................. Passed 1.75 sec test 16 Start 16: UtilityMpiUnitTests @@ -220069,7 +220153,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/91 Test #16: UtilityMpiUnitTests .......................... Passed 0.35 sec +16/91 Test #16: UtilityMpiUnitTests .......................... Passed 1.27 sec test 17 Start 17: GmxlibTests @@ -220140,7 +220224,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (4 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 @@ -220178,7 +220262,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (8 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 @@ -220216,14 +220300,14 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (5 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (31 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -220241,9 +220325,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (7 ms total) +17: [==========] 78 tests from 2 test suites ran. (32 ms total) 17: [ PASSED ] 78 tests. -17/91 Test #17: GmxlibTests .................................. Passed 0.38 sec +17/91 Test #17: GmxlibTests .................................. Passed 1.71 sec test 18 Start 18: MdlibUnitTest @@ -220288,10 +220372,10 @@ 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages -18: [ OK ] PrEbinTest.HandlesAverages (0 ms) +18: [ OK ] PrEbinTest.HandlesAverages (4 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (0 ms total) +18: [----------] 2 tests from PrEbinTest (5 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -220402,45 +220486,45 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (19 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) -18: [----------] 14 tests from WithParameters/ConstraintsTest (12 ms total) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (13 ms) +18: [----------] 14 tests from WithParameters/ConstraintsTest (43 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (5 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (10 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) +18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (45 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (25 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (9 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (10 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (10 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (13 ms total) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (10 ms) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (138 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -220585,9 +220669,9 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (12 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (23 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -220595,22 +220679,22 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (10 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (10 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (10 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (2 ms) +18: [----------] 16 tests from WithParameters/LeapFrogTest (97 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (12 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 @@ -220666,7 +220750,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (12 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 @@ -220750,7 +220834,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (8 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 @@ -220806,7 +220890,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (8 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 @@ -220889,13 +220973,13 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (8 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (55 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (8 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 @@ -220955,7 +221039,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (12 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 @@ -221037,7 +221121,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (12 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 @@ -221103,7 +221187,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (12 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 @@ -221172,7 +221256,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (7 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (59 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -221188,7 +221272,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (8 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 @@ -221248,7 +221332,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (8 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 @@ -221334,7 +221418,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (12 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 @@ -221394,7 +221478,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (8 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 @@ -221455,7 +221539,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (10 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (51 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -221481,7 +221565,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (8 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 @@ -221541,7 +221625,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (8 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 @@ -221623,7 +221707,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (8 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -221681,7 +221765,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (8 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 @@ -221738,7 +221822,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (47 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -221768,7 +221852,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (8 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 @@ -221826,7 +221910,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (8 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 @@ -221908,7 +221992,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (8 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 @@ -221968,7 +222052,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 -18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (8 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 @@ -222021,7 +222105,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (10 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (47 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -222057,7 +222141,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (8 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 @@ -222113,7 +222197,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) +18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (8 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 @@ -222193,7 +222277,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (8 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 @@ -222255,7 +222339,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 -18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) +18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (12 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 @@ -222304,7 +222388,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (11 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (52 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -222318,27 +222402,27 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (9 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (9 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (9 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +18: [----------] 13 tests from WithParameters/SettleTest (36 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 999 tests from 25 test suites ran. (105 ms total) +18: [==========] 999 tests from 25 test suites ran. (647 ms total) 18: [ PASSED ] 999 tests. -18/91 Test #18: MdlibUnitTest ................................ Passed 0.53 sec +18/91 Test #18: MdlibUnitTest ................................ Passed 2.84 sec test 19 Start 19: AwhTest @@ -222358,20 +222442,20 @@ 19: 19: [----------] 1 test from BiasTest 19: [ RUN ] BiasTest.DetectsCovering -19: [ OK ] BiasTest.DetectsCovering (0 ms) -19: [----------] 1 test from BiasTest (0 ms total) +19: [ OK ] BiasTest.DetectsCovering (1 ms) +19: [----------] 1 test from BiasTest (1 ms total) 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood -19: [ OK ] biasGridTest.neighborhood (0 ms) -19: [----------] 1 test from biasGridTest (0 ms total) +19: [ OK ] biasGridTest.neighborhood (5 ms) +19: [----------] 1 test from biasGridTest (5 ms total) 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (16 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (16 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -222381,7 +222465,7 @@ 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 -19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) +19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (8 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 @@ -222390,14 +222474,14 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (14 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) +19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (12 ms) 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -19: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +19: [----------] 2 tests from WithParameters/BiasStateTest (13 ms total) 19: 19: [----------] 1 test from WithParameters/UserInputTest 19: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -222406,28 +222490,28 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (27 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (28 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (24 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (28 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (110 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (8 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (67 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (88 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (36 ms total) +19: [==========] 25 tests from 9 test suites ran. (251 ms total) 19: [ PASSED ] 25 tests. -19/91 Test #19: AwhTest ...................................... Passed 0.40 sec +19/91 Test #19: AwhTest ...................................... Passed 1.74 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -222441,7 +222525,7 @@ 20: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 20: [ RUN ] DensityFittingTest.SingleAtom 20: [ OK ] DensityFittingTest.SingleAtom (0 ms) -20: [----------] 2 tests from DensityFittingTest (0 ms total) +20: [----------] 2 tests from DensityFittingTest (1 ms total) 20: 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest 20: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -222485,9 +222569,9 @@ 20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 18 tests from 4 test suites ran. (1 ms total) +20: [==========] 18 tests from 4 test suites ran. (2 ms total) 20: [ PASSED ] 18 tests. -20/91 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.36 sec +20/91 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 1.63 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -222532,7 +222616,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -21: Setting the LD random seed to -1100960276 +21: Setting the LD random seed to 1006227132 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -222543,7 +222627,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (12 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -222568,7 +222652,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -21: Setting the LD random seed to -1116275508 +21: Setting the LD random seed to -1250427029 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -222579,7 +222663,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (118 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (24 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -222604,7 +222688,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -21: Setting the LD random seed to -3286033 +21: Setting the LD random seed to 536838127 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -222615,7 +222699,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (174 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (19 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -222640,7 +222724,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -21: Setting the LD random seed to -34411281 +21: Setting the LD random seed to -270337 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -222660,7 +222744,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (180 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (39 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -222696,7 +222780,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -21: Setting the LD random seed to -549994501 +21: Setting the LD random seed to -76546201 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -222718,7 +222802,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (175 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (50 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -222742,7 +222826,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -21: Setting the LD random seed to -571744273 +21: Setting the LD random seed to 2080011109 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -222754,8 +222838,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (163 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (815 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (10 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (158 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -222769,14 +222853,14 @@ 21: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 21: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 21: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -21: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) +21: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (8 ms) 21: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 21: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 21: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 21: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 21: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -21: [----------] 9 tests from QMMMOptionsTest (1 ms total) +21: [----------] 9 tests from QMMMOptionsTest (10 ms total) 21: 21: [----------] 1 test from QMMMForceProviderTest 21: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -222789,9 +222873,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (817 ms total) +21: [==========] 21 tests from 5 test suites ran. (169 ms total) 21: [ PASSED ] 21 tests. -21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.18 sec +21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.86 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -222825,7 +222909,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to -43204609 +22: Setting the LD random seed to -1478754502 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222836,7 +222920,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (28 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -222861,7 +222945,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to -51388675 +22: Setting the LD random seed to -1755842562 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222872,7 +222956,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (128 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (29 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -222897,7 +222981,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to -1367392353 +22: Setting the LD random seed to 1023097850 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222908,7 +222992,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (167 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (28 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -222933,7 +223017,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to 805042697 +22: Setting the LD random seed to -2756740 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222944,8 +223028,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (159 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (459 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (44 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (131 ms total) 22: 22: [----------] 1 test from ColvarsTest 22: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -222985,7 +223069,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to 2147300031 +22: Setting the LD random seed to -268537865 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222996,8 +223080,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (162 ms) -22: [----------] 5 tests from ColvarsOptionsTest (162 ms total) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (23 ms) +22: [----------] 5 tests from ColvarsOptionsTest (24 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -223026,7 +223110,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to 2109725655 +22: Setting the LD random seed to 2147019839 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223037,7 +223121,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (162 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (28 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -223062,7 +223146,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to 2121201661 +22: Setting the LD random seed to -67208279 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223073,7 +223157,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (162 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (23 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -223098,7 +223182,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to -1142956035 +22: Setting the LD random seed to 1041213439 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223109,7 +223193,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (15 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (158 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -223134,7 +223218,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -22: Setting the LD random seed to -243292163 +22: Setting the LD random seed to 2147467067 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -223154,13 +223238,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (147 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (488 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (207 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (419 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 15 tests from 4 test suites ran. (1110 ms total) +22: [==========] 15 tests from 4 test suites ran. (575 ms total) 22: [ PASSED ] 15 tests. -22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 1.48 sec +22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 2.21 sec test 23 Start 23: AppliedForcesUnitTest @@ -223181,7 +223265,7 @@ 23: [----------] Global test environment tear-down 23: [==========] 3 tests from 1 test suite ran. (0 ms total) 23: [ PASSED ] 3 tests. -23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.36 sec +23/91 Test #23: AppliedForcesUnitTest ........................ Passed 1.94 sec test 24 Start 24: ListedForcesTest @@ -223222,7 +223306,7 @@ 24: [ RUN ] Bond/ListedForcesTest.Ifunc/14 24: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/15 -24: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) +24: [ OK ] Bond/ListedForcesTest.Ifunc/15 (1 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/16 24: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/17 @@ -223239,7 +223323,7 @@ 24: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/23 24: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -24: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) +24: [----------] 24 tests from Bond/ListedForcesTest (13 ms total) 24: 24: [----------] 33 tests from Angle/ListedForcesTest 24: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -223261,7 +223345,7 @@ 24: [ RUN ] Angle/ListedForcesTest.Ifunc/8 24: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -24: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) +24: [ OK ] Angle/ListedForcesTest.Ifunc/9 (8 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/10 24: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/11 @@ -223295,7 +223379,7 @@ 24: [ RUN ] Angle/ListedForcesTest.Ifunc/25 24: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -24: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) +24: [ OK ] Angle/ListedForcesTest.Ifunc/26 (4 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/27 24: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/28 @@ -223308,7 +223392,7 @@ 24: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/32 24: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -24: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) +24: [----------] 33 tests from Angle/ListedForcesTest (20 ms total) 24: 24: [----------] 18 tests from Dihedral/ListedForcesTest 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -223330,7 +223414,7 @@ 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 -24: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) +24: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (4 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 @@ -223347,7 +223431,7 @@ 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +24: [----------] 18 tests from Dihedral/ListedForcesTest (8 ms total) 24: 24: [----------] 12 tests from Polarize/ListedForcesTest 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -223367,14 +223451,14 @@ 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 24: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 -24: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) +24: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (4 ms) 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 24: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 24: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 24: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -24: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +24: [----------] 12 tests from Polarize/ListedForcesTest (6 ms total) 24: 24: [----------] 18 tests from Restraints/ListedForcesTest 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -223406,14 +223490,14 @@ 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 24: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 -24: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) +24: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (4 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 24: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 24: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 24: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +24: [----------] 18 tests from Restraints/ListedForcesTest (8 ms total) 24: 24: [----------] 3 tests from BondZeroLength/ListedForcesTest 24: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -223439,7 +223523,7 @@ 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) +24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (4 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 @@ -223458,7 +223542,7 @@ 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (7 ms total) 24: 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -223479,12 +223563,12 @@ 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 132 tests from 9 test suites ran. (15 ms total) +24: [==========] 132 tests from 9 test suites ran. (66 ms total) 24: [ PASSED ] 132 tests. -24/91 Test #24: ListedForcesTest ............................. Passed 0.38 sec +24/91 Test #24: ListedForcesTest ............................. Passed 1.92 sec test 25 Start 25: NbnxmTests @@ -223538,13 +223622,13 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (22 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (18 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -223574,86 +223658,86 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (12 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (10 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (10 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (10 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (3 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) -25: [----------] 60 tests from NbnxmKernelTest (125 ms total) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) +25: [----------] 60 tests from NbnxmKernelTest (311 ms total) 25: 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 25: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -223663,9 +223747,9 @@ 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 80 tests from 3 test suites ran. (125 ms total) +25: [==========] 80 tests from 3 test suites ran. (312 ms total) 25: [ PASSED ] 80 tests. -25/91 Test #25: NbnxmTests ................................... Passed 0.50 sec +25/91 Test #25: NbnxmTests ................................... Passed 2.21 sec test 26 Start 26: CommandLineUnitTests @@ -223680,8 +223764,8 @@ 26: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 26: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 26: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -26: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (89 ms) +26: [----------] 3 tests from CommandLineHelpModuleTest (90 ms total) 26: 26: [----------] 7 tests from CommandLineHelpWriterTest 26: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -223698,7 +223782,7 @@ 26: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 26: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 26: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -26: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +26: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 26: 26: [----------] 6 tests from CommandLineModuleManagerTest 26: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -223723,7 +223807,7 @@ 26: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 26: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 26: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -26: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) +26: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (1 ms) 26: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 26: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 26: [ RUN ] CommandLineParserTest.HandlesString @@ -223742,7 +223826,7 @@ 26: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 26: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 26: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -26: [----------] 13 tests from CommandLineParserTest (0 ms total) +26: [----------] 13 tests from CommandLineParserTest (1 ms total) 26: 26: [----------] 6 tests from CommandLineProgramContextTest 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -223754,10 +223838,10 @@ 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) +26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (5 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -26: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) +26: [----------] 6 tests from CommandLineProgramContextTest (7 ms total) 26: 26: [----------] 3 tests from OutputNamesTest 26: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -223804,22 +223888,22 @@ 26: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 26: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 26: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) +26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (2 ms) 26: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 26: Value is /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 26: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) +26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (239 ms) 26: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 26: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -26: [----------] 22 tests from ParseCommonArgsTest (3 ms total) +26: [----------] 22 tests from ParseCommonArgsTest (244 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 60 tests from 7 test suites ran. (6 ms total) +26: [==========] 60 tests from 7 test suites ran. (345 ms total) 26: [ PASSED ] 60 tests. -26/91 Test #26: CommandLineUnitTests ......................... Passed 0.36 sec +26/91 Test #26: CommandLineUnitTests ......................... Passed 2.01 sec test 27 Start 27: DomDecTests @@ -223855,7 +223939,7 @@ 27: [----------] Global test environment tear-down 27: [==========] 9 tests from 2 test suites ran. (0 ms total) 27: [ PASSED ] 9 tests. -27/91 Test #27: DomDecTests .................................. Passed 0.36 sec +27/91 Test #27: DomDecTests .................................. Passed 1.60 sec test 28 Start 28: DomDecMpiTests @@ -223878,7 +223962,7 @@ 28: [----------] Global test environment tear-down 28: [==========] 4 tests from 1 test suite ran. (0 ms total) 28: [ PASSED ] 4 tests. -28/91 Test #28: DomDecMpiTests ............................... Passed 0.41 sec +28/91 Test #28: DomDecMpiTests ............................... Passed 1.56 sec test 29 Start 29: EwaldUnitTests @@ -223904,7 +223988,7 @@ 29: 29: [----------] 108 tests from Pme_SplineAndSpreadTest 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -223916,13 +224000,13 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -223934,11 +224018,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -223952,11 +224036,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -223970,11 +224054,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -223982,17 +224066,17 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -224006,11 +224090,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -224024,11 +224108,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -224042,11 +224126,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -224060,11 +224144,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -224078,11 +224162,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -224092,17 +224176,17 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread @@ -224110,16 +224194,16 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -29: [----------] 108 tests from Pme_SplineAndSpreadTest (81 ms total) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (4 ms) +29: [----------] 108 tests from Pme_SplineAndSpreadTest (172 ms total) 29: 29: [----------] 64 tests from Pme_SolveTest 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224135,7 +224219,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -224199,7 +224283,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -224378,7 +224462,7 @@ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -29: [----------] 64 tests from Pme_SolveTest (11 ms total) +29: [----------] 64 tests from Pme_SolveTest (22 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224509,7 +224593,7 @@ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -224640,7 +224724,7 @@ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) +29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) 29: 29: [----------] 64 tests from PmeDiffEps_SolveTest 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224864,7 +224948,7 @@ 29: 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224899,7 +224983,7 @@ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -29: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) +29: [----------] 64 tests from PmeDiffEps_SolveTest (16 ms total) 29: 29: [----------] 72 tests from Pme_GatherTest 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -225046,7 +225130,7 @@ 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -29: [----------] 72 tests from Pme_GatherTest (11 ms total) +29: [----------] 72 tests from Pme_GatherTest (18 ms total) 29: 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -225056,14 +225140,14 @@ 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) +29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 29: 29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 @@ -225075,45 +225159,45 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (28 ms total) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) +29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (54 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 407 tests from 9 test suites ran. (153 ms total) +29: [==========] 407 tests from 9 test suites ran. (303 ms total) 29: [ PASSED ] 311 tests. 29: [ SKIPPED ] 96 tests, listed below: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225212,7 +225296,7 @@ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -29/91 Test #29: EwaldUnitTests ............................... Passed 0.54 sec +29/91 Test #29: EwaldUnitTests ............................... Passed 1.85 sec test 30 Start 30: FFTUnitTests @@ -225223,50 +225307,50 @@ 30: [----------] Global test environment set-up. 30: [----------] 2 tests from ManyFFTTest 30: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (10 ms) 30: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) -30: [----------] 2 tests from ManyFFTTest (18 ms total) +30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (29 ms) +30: [----------] 2 tests from ManyFFTTest (40 ms total) 30: 30: [----------] 1 test from FFTTest 30: [ RUN ] FFTTest.Real2DLength18_15Test -30: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -30: [----------] 1 test from FFTTest (3 ms total) +30: [ OK ] FFTTest.Real2DLength18_15Test (7 ms) +30: [----------] 1 test from FFTTest (7 ms total) 30: 30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (2 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (5 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (16 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (20 ms) +30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (54 ms total) 30: 30: [----------] 2 tests from Works/ParameterizedFFTTest3D 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (2 ms) 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -30: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (2 ms) +30: [----------] 2 tests from Works/ParameterizedFFTTest3D (5 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 15 tests from 4 test suites ran. (49 ms total) +30: [==========] 15 tests from 4 test suites ran. (107 ms total) 30: [ PASSED ] 15 tests. -30/91 Test #30: FFTUnitTests ................................. Passed 0.43 sec +30/91 Test #30: FFTUnitTests ................................. Passed 1.09 sec test 31 Start 31: GpuUtilsUnitTests @@ -225470,9 +225554,9 @@ 31: [----------] 4 tests from AllocatorTest/3 (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 64 tests from 22 test suites ran. (0 ms total) +31: [==========] 64 tests from 22 test suites ran. (1 ms total) 31: [ PASSED ] 64 tests. -31/91 Test #31: GpuUtilsUnitTests ............................ Passed 0.37 sec +31/91 Test #31: GpuUtilsUnitTests ............................ Passed 0.99 sec test 32 Start 32: HardwareUnitTests @@ -225483,19 +225567,19 @@ 32: [----------] Global test environment set-up. 32: [----------] 1 test from CpuInfoTest 32: [ RUN ] CpuInfoTest.SupportLevel -32: [ OK ] CpuInfoTest.SupportLevel (1 ms) -32: [----------] 1 test from CpuInfoTest (1 ms total) +32: [ OK ] CpuInfoTest.SupportLevel (44 ms) +32: [----------] 1 test from CpuInfoTest (44 ms total) 32: 32: [----------] 4 tests from HardwareTopologyTest 32: [ RUN ] HardwareTopologyTest.Execute -32: [ OK ] HardwareTopologyTest.Execute (12 ms) +32: [ OK ] HardwareTopologyTest.Execute (67 ms) 32: [ RUN ] HardwareTopologyTest.HwlocExecute -32: [ OK ] HardwareTopologyTest.HwlocExecute (12 ms) +32: [ OK ] HardwareTopologyTest.HwlocExecute (67 ms) 32: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (13 ms) +32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (95 ms) 32: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (12 ms) -32: [----------] 4 tests from HardwareTopologyTest (52 ms total) +32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (80 ms) +32: [----------] 4 tests from HardwareTopologyTest (310 ms total) 32: 32: [----------] 1 test from DevicesManagerTest 32: [ RUN ] DevicesManagerTest.Serialization @@ -225504,7 +225588,7 @@ 32: 32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -225513,11 +225597,11 @@ 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 32: 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -225526,34 +225610,34 @@ 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 32: 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) 32: 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +32: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total) 32: 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 32: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (4 ms) +32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (4 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 9 test suites ran. (63 ms total) +32: [==========] 21 tests from 9 test suites ran. (376 ms total) 32: [ PASSED ] 21 tests. -32/91 Test #32: HardwareUnitTests ............................ Passed 0.42 sec +32/91 Test #32: HardwareUnitTests ............................ Passed 1.13 sec test 33 Start 33: MathUnitTests @@ -225652,9 +225736,9 @@ 33: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 33: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (38 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (32 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -225663,7 +225747,7 @@ 33: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 33: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -33: [----------] 14 tests from DensitySimilarityTest (37 ms total) +33: [----------] 14 tests from DensitySimilarityTest (73 ms total) 33: 33: [----------] 6 tests from StructureSimilarityTest 33: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -226285,9 +226369,9 @@ 33: [----------] 40 tests from RVecTest (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 304 tests from 38 test suites ran. (40 ms total) +33: [==========] 304 tests from 38 test suites ran. (78 ms total) 33: [ PASSED ] 304 tests. -33/91 Test #33: MathUnitTests ................................ Passed 0.40 sec +33/91 Test #33: MathUnitTests ................................ Passed 0.84 sec test 34 Start 34: MdrunUtilityUnitTests @@ -226344,12 +226428,12 @@ 34: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 34: NOTE: Affinity setting for 1/2 threads failed. 34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -34: [----------] 17 tests from ThreadAffinityTest (2 ms total) +34: [----------] 17 tests from ThreadAffinityTest (3 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 21 tests from 2 test suites ran. (2 ms total) +34: [==========] 21 tests from 2 test suites ran. (3 ms total) 34: [ PASSED ] 21 tests. -34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.36 sec +34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.72 sec test 35 Start 35: MdrunUtilityMpiUnitTests @@ -226360,7 +226444,7 @@ 35: [----------] Global test environment set-up. 35: [----------] 6 tests from ThreadAffinityMultiRankTest 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (0 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (32 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes @@ -226371,7 +226455,7 @@ 35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -35: [----------] 6 tests from ThreadAffinityMultiRankTest (1 ms total) +35: [----------] 6 tests from ThreadAffinityMultiRankTest (33 ms total) 35: 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -226379,7 +226463,7 @@ 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (4 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly @@ -226388,12 +226472,12 @@ 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1 ms total) +35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (7 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 13 tests from 2 test suites ran. (3 ms total) +35: [==========] 13 tests from 2 test suites ran. (41 ms total) 35: [ PASSED ] 13 tests. -35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.46 sec +35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.80 sec test 36 Start 36: MDSpanTests @@ -226490,7 +226574,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 32 tests from 7 test suites ran. (0 ms total) 36: [ PASSED ] 32 tests. -36/91 Test #36: MDSpanTests .................................. Passed 0.36 sec +36/91 Test #36: MDSpanTests .................................. Passed 0.79 sec test 37 Start 37: MdtypesUnitTest @@ -226508,7 +226592,7 @@ 37: [ OK ] ForeingLambdaTermsDhdl.AllLinearNegative (0 ms) 37: [ RUN ] ForeingLambdaTermsDhdl.SeparateVdwCoul 37: [ OK ] ForeingLambdaTermsDhdl.SeparateVdwCoul (0 ms) -37: [----------] 4 tests from ForeingLambdaTermsDhdl (0 ms total) +37: [----------] 4 tests from ForeingLambdaTermsDhdl (1 ms total) 37: 37: [----------] 4 tests from ObservablesReducerTest 37: [ RUN ] ObservablesReducerTest.CanMoveAssign @@ -226523,10 +226607,10 @@ 37: 37: [----------] 2 tests from CheckpointDataTest 37: [ RUN ] CheckpointDataTest.SingleDataTest -37: [ OK ] CheckpointDataTest.SingleDataTest (1054 ms) +37: [ OK ] CheckpointDataTest.SingleDataTest (74 ms) 37: [ RUN ] CheckpointDataTest.MultiDataTest -37: [ OK ] CheckpointDataTest.MultiDataTest (46 ms) -37: [----------] 2 tests from CheckpointDataTest (1100 ms total) +37: [ OK ] CheckpointDataTest.MultiDataTest (551 ms) +37: [----------] 2 tests from CheckpointDataTest (626 ms total) 37: 37: [----------] 7 tests from ForceBuffers 37: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -226679,7 +226763,7 @@ 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 37: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 37: 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 37: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -226715,9 +226799,9 @@ 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 97 tests from 7 test suites ran. (1102 ms total) +37: [==========] 97 tests from 7 test suites ran. (631 ms total) 37: [ PASSED ] 97 tests. -37/91 Test #37: MdtypesUnitTest .............................. Passed 1.46 sec +37/91 Test #37: MdtypesUnitTest .............................. Passed 1.76 sec test 38 Start 38: OnlineHelpUnitTests @@ -226739,7 +226823,7 @@ 38: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 38: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 38: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -38: [----------] 6 tests from TextTableFormatterTest (0 ms total) +38: [----------] 6 tests from TextTableFormatterTest (1 ms total) 38: 38: [----------] 3 tests from HelpManagerTest 38: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -226754,8 +226838,8 @@ 38: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 38: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 38: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics -38: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) -38: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) +38: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (4 ms) +38: [----------] 2 tests from HelpTopicFormattingTest (4 ms total) 38: 38: [----------] 11 tests from HelpWriterContextTest 38: [ RUN ] HelpWriterContextTest.FormatsParagraphs @@ -226780,12 +226864,12 @@ 38: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 38: [ RUN ] HelpWriterContextTest.FormatsTitles 38: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -38: [----------] 11 tests from HelpWriterContextTest (0 ms total) +38: [----------] 11 tests from HelpWriterContextTest (2 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 22 tests from 4 test suites ran. (1 ms total) +38: [==========] 22 tests from 4 test suites ran. (8 ms total) 38: [ PASSED ] 22 tests. -38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.36 sec +38/91 Test #38: OnlineHelpUnitTests .......................... Passed 1.74 sec test 39 Start 39: OptionsUnitTests @@ -227068,12 +227152,12 @@ 39: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 39: [ RUN ] TreeValueSupportTest.SupportsEnumOption 39: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -39: [----------] 7 tests from TreeValueSupportTest (1 ms total) +39: [----------] 7 tests from TreeValueSupportTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 111 tests from 18 test suites ran. (3 ms total) +39: [==========] 111 tests from 18 test suites ran. (4 ms total) 39: [ PASSED ] 111 tests. -39/91 Test #39: OptionsUnitTests ............................. Passed 0.36 sec +39/91 Test #39: OptionsUnitTests ............................. Passed 1.45 sec test 40 Start 40: PbcutilUnitTest @@ -227150,7 +227234,7 @@ 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 -40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) +40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (12 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 @@ -227169,12 +227253,12 @@ 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) +40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (24 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 37 tests from 5 test suites ran. (7 ms total) +40: [==========] 37 tests from 5 test suites ran. (25 ms total) 40: [ PASSED ] 37 tests. -40/91 Test #40: PbcutilUnitTest .............................. Passed 0.37 sec +40/91 Test #40: PbcutilUnitTest .............................. Passed 1.70 sec test 41 Start 41: RandomUnitTests @@ -227238,8 +227322,8 @@ 41: 41: [----------] 1 test from TabulatedNormalDistributionTableTest 41: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties -41: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) -41: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) +41: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (4 ms) +41: [----------] 1 test from TabulatedNormalDistributionTableTest (4 ms total) 41: 41: [----------] 6 tests from ThreeFry2x64Test 41: [ RUN ] ThreeFry2x64Test.Logical @@ -227302,9 +227386,9 @@ 41: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 44 tests from 10 test suites ran. (2 ms total) +41: [==========] 44 tests from 10 test suites ran. (8 ms total) 41: [ PASSED ] 44 tests. -41/91 Test #41: RandomUnitTests .............................. Passed 0.36 sec +41/91 Test #41: RandomUnitTests .............................. Passed 1.88 sec test 42 Start 42: RestraintTests @@ -227321,7 +227405,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 1 test from 1 test suite ran. (0 ms total) 42: [ PASSED ] 1 test. -42/91 Test #42: RestraintTests ............................... Passed 0.36 sec +42/91 Test #42: RestraintTests ............................... Passed 1.87 sec test 43 Start 43: TableUnitTests @@ -227332,54 +227416,54 @@ 43: [----------] Global test environment set-up. 43: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 43: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -43: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +43: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 43: [ RUN ] SplineTableTest/0.Sinc 43: [ OK ] SplineTableTest/0.Sinc (0 ms) 43: [ RUN ] SplineTableTest/0.LJ12 -43: [ OK ] SplineTableTest/0.LJ12 (6 ms) +43: [ OK ] SplineTableTest/0.LJ12 (32 ms) 43: [ RUN ] SplineTableTest/0.PmeCorrection -43: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +43: [ OK ] SplineTableTest/0.PmeCorrection (9 ms) 43: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 43: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 43: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/0.TwoFunctions -43: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +43: [ OK ] SplineTableTest/0.TwoFunctions (61 ms) 43: [ RUN ] SplineTableTest/0.ThreeFunctions -43: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) +43: [ OK ] SplineTableTest/0.ThreeFunctions (74 ms) 43: [ RUN ] SplineTableTest/0.Simd -43: [ OK ] SplineTableTest/0.Simd (2 ms) +43: [ OK ] SplineTableTest/0.Simd (22 ms) 43: [ RUN ] SplineTableTest/0.SimdTwoFunctions -43: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -43: [----------] 10 tests from SplineTableTest/0 (47 ms total) +43: [ OK ] SplineTableTest/0.SimdTwoFunctions (64 ms) +43: [----------] 10 tests from SplineTableTest/0 (268 ms total) 43: 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 43: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -43: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +43: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 43: [ RUN ] SplineTableTest/1.Sinc 43: [ OK ] SplineTableTest/1.Sinc (0 ms) 43: [ RUN ] SplineTableTest/1.LJ12 -43: [ OK ] SplineTableTest/1.LJ12 (0 ms) +43: [ OK ] SplineTableTest/1.LJ12 (10 ms) 43: [ RUN ] SplineTableTest/1.PmeCorrection -43: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +43: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 43: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 43: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 43: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/1.TwoFunctions -43: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +43: [ OK ] SplineTableTest/1.TwoFunctions (11 ms) 43: [ RUN ] SplineTableTest/1.ThreeFunctions -43: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) +43: [ OK ] SplineTableTest/1.ThreeFunctions (5 ms) 43: [ RUN ] SplineTableTest/1.Simd -43: [ OK ] SplineTableTest/1.Simd (0 ms) +43: [ OK ] SplineTableTest/1.Simd (1 ms) 43: [ RUN ] SplineTableTest/1.SimdTwoFunctions -43: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -43: [----------] 10 tests from SplineTableTest/1 (8 ms total) +43: [ OK ] SplineTableTest/1.SimdTwoFunctions (3 ms) +43: [----------] 10 tests from SplineTableTest/1 (37 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 20 tests from 2 test suites ran. (56 ms total) +43: [==========] 20 tests from 2 test suites ran. (305 ms total) 43: [ PASSED ] 20 tests. -43/91 Test #43: TableUnitTests ............................... Passed 0.42 sec +43/91 Test #43: TableUnitTests ............................... Passed 2.34 sec test 44 Start 44: TaskAssignmentUnitTests @@ -227403,7 +227487,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 3 tests from 2 test suites ran. (0 ms total) 44: [ PASSED ] 3 tests. -44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.36 sec +44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 1.81 sec test 45 Start 45: GmxTimingTests @@ -227422,15 +227506,15 @@ 45: [ RUN ] TimingTest.SubElementNoCountingWorks 45: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 45: [ RUN ] TimingTest.RunWallCycle -45: [ OK ] TimingTest.RunWallCycle (1 ms) +45: [ OK ] TimingTest.RunWallCycle (2 ms) 45: [ RUN ] TimingTest.RunWallCycleSub 45: [ OK ] TimingTest.RunWallCycleSub (0 ms) -45: [----------] 6 tests from TimingTest (1 ms total) +45: [----------] 6 tests from TimingTest (2 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 6 tests from 1 test suite ran. (1 ms total) +45: [==========] 6 tests from 1 test suite ran. (3 ms total) 45: [ PASSED ] 6 tests. -45/91 Test #45: GmxTimingTests ............................... Passed 0.36 sec +45/91 Test #45: GmxTimingTests ............................... Passed 2.01 sec test 46 Start 46: TopologyTest @@ -227484,7 +227568,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +46: [ OK ] IndexTest.AnalyseWorksDefaultGroups (46 ms) 46: [ RUN ] IndexTest.WriteIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -227496,7 +227580,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteIndexWorks (1 ms) +46: [ OK ] IndexTest.WriteIndexWorks (43 ms) 46: [ RUN ] IndexTest.WriteAndReadIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -227508,8 +227592,8 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -46: [----------] 3 tests from IndexTest (6 ms total) +46: [ OK ] IndexTest.WriteAndReadIndexWorks (28 ms) +46: [----------] 3 tests from IndexTest (119 ms total) 46: 46: [----------] 4 tests from MtopTest 46: [ RUN ] MtopTest.RangeBasedLoop @@ -227543,7 +227627,7 @@ 46: [ RUN ] StringTableTest.AddTwoDistinctEntries 46: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 46: [ RUN ] StringTableTest.TryToAddDuplicates -46: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) +46: [ OK ] StringTableTest.TryToAddDuplicates (24 ms) 46: [ RUN ] StringTableTest.AddLargeNumberOfEntries 46: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 46: [ RUN ] StringTableTest.NoDuplicatesInLargeTable @@ -227556,7 +227640,7 @@ 46: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 46: [ RUN ] StringTableTest.CanCopyToLegacyTable 46: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -46: [----------] 13 tests from StringTableTest (2 ms total) +46: [----------] 13 tests from StringTableTest (27 ms total) 46: 46: [----------] 6 tests from LegacySymtabTest 46: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -227606,7 +227690,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (32 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 @@ -227670,7 +227754,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (32 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 @@ -227732,7 +227816,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (24 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 @@ -227800,18 +227884,18 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (24 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) +46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (126 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 153 tests from 10 test suites ran. (21 ms total) +46: [==========] 153 tests from 10 test suites ran. (274 ms total) 46: [ PASSED ] 153 tests. 46: 46: YOU HAVE 1 DISABLED TEST 46: -46/91 Test #46: TopologyTest ................................. Passed 0.38 sec +46/91 Test #46: TopologyTest ................................. Passed 2.19 sec test 47 Start 47: PullTest @@ -227844,9 +227928,9 @@ 47: [----------] 10 tests from PullTest (0 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 10 tests from 1 test suite ran. (0 ms total) +47: [==========] 10 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 10 tests. -47/91 Test #47: PullTest ..................................... Passed 0.36 sec +47/91 Test #47: PullTest ..................................... Passed 2.15 sec test 48 Start 48: SimdUnitTests @@ -228243,29 +228327,29 @@ 48: [ RUN ] SimdMathTest.maskzInvsqrt 48: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 48: [ RUN ] SimdMathTest.invsqrtPair -48: [ OK ] SimdMathTest.invsqrtPair (0 ms) +48: [ OK ] SimdMathTest.invsqrtPair (12 ms) 48: [ RUN ] SimdMathTest.sqrt 48: [ OK ] SimdMathTest.sqrt (0 ms) 48: [ RUN ] SimdMathTest.sqrtUnsafe 48: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 48: [ RUN ] SimdMathTest.inv -48: [ OK ] SimdMathTest.inv (1 ms) +48: [ OK ] SimdMathTest.inv (2 ms) 48: [ RUN ] SimdMathTest.maskzInv 48: [ OK ] SimdMathTest.maskzInv (0 ms) 48: [ RUN ] SimdMathTest.cbrt -48: [ OK ] SimdMathTest.cbrt (0 ms) +48: [ OK ] SimdMathTest.cbrt (20 ms) 48: [ RUN ] SimdMathTest.invcbrt -48: [ OK ] SimdMathTest.invcbrt (0 ms) +48: [ OK ] SimdMathTest.invcbrt (1 ms) 48: [ RUN ] SimdMathTest.log2 48: [ OK ] SimdMathTest.log2 (0 ms) 48: [ RUN ] SimdMathTest.log 48: [ OK ] SimdMathTest.log (0 ms) 48: [ RUN ] SimdMathTest.exp2 -48: [ OK ] SimdMathTest.exp2 (0 ms) +48: [ OK ] SimdMathTest.exp2 (26 ms) 48: [ RUN ] SimdMathTest.exp2Unsafe 48: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 48: [ RUN ] SimdMathTest.exp -48: [ OK ] SimdMathTest.exp (0 ms) +48: [ OK ] SimdMathTest.exp (1 ms) 48: [ RUN ] SimdMathTest.expUnsafe 48: [ OK ] SimdMathTest.expUnsafe (0 ms) 48: [ RUN ] SimdMathTest.pow @@ -228273,15 +228357,15 @@ 48: [ RUN ] SimdMathTest.powUnsafe 48: [ OK ] SimdMathTest.powUnsafe (0 ms) 48: [ RUN ] SimdMathTest.erf -48: [ OK ] SimdMathTest.erf (0 ms) +48: [ OK ] SimdMathTest.erf (33 ms) 48: [ RUN ] SimdMathTest.erfc -48: [ OK ] SimdMathTest.erfc (0 ms) +48: [ OK ] SimdMathTest.erfc (1 ms) 48: [ RUN ] SimdMathTest.sin -48: [ OK ] SimdMathTest.sin (0 ms) +48: [ OK ] SimdMathTest.sin (29 ms) 48: [ RUN ] SimdMathTest.cos -48: [ OK ] SimdMathTest.cos (0 ms) +48: [ OK ] SimdMathTest.cos (1 ms) 48: [ RUN ] SimdMathTest.tan -48: [ OK ] SimdMathTest.tan (0 ms) +48: [ OK ] SimdMathTest.tan (29 ms) 48: [ RUN ] SimdMathTest.asin 48: [ OK ] SimdMathTest.asin (0 ms) 48: [ RUN ] SimdMathTest.acos @@ -228295,7 +228379,7 @@ 48: [ RUN ] SimdMathTest.pmePotentialCorrection 48: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 48: [ RUN ] SimdMathTest.invsqrtSingleAccuracy -48: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.invsqrtSingleAccuracy (28 ms) 48: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 48: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.sqrtSingleAccuracy @@ -228303,21 +228387,21 @@ 48: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.invSingleAccuracy -48: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) +48: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 48: [ RUN ] SimdMathTest.cbrtSingleAccuracy -48: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.cbrtSingleAccuracy (20 ms) 48: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -48: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.log2SingleAccuracy 48: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.logSingleAccuracy 48: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.exp2SingleAccuracy -48: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.exp2SingleAccuracy (26 ms) 48: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 48: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.expSingleAccuracy -48: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.powSingleAccuracy @@ -228325,17 +228409,17 @@ 48: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.erfSingleAccuracy -48: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.erfSingleAccuracy (25 ms) 48: [ RUN ] SimdMathTest.erfcSingleAccuracy -48: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.sinSingleAccuracy -48: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.sinSingleAccuracy (29 ms) 48: [ RUN ] SimdMathTest.cosSingleAccuracy -48: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.tanSingleAccuracy -48: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.asinSingleAccuracy -48: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.asinSingleAccuracy (28 ms) 48: [ RUN ] SimdMathTest.acosSingleAccuracy 48: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.atanSingleAccuracy @@ -228346,7 +228430,7 @@ 48: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 48: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -48: [----------] 56 tests from SimdMathTest (25 ms total) +48: [----------] 56 tests from SimdMathTest (344 ms total) 48: 48: [----------] 1 test from EmptyArrayRefTest 48: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -228483,7 +228567,7 @@ 48: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 48: [ RUN ] Simd4FloatingpointTest.transpose 48: [ OK ] Simd4FloatingpointTest.transpose (0 ms) -48: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) +48: [----------] 32 tests from Simd4FloatingpointTest (32 ms total) 48: 48: [----------] 2 tests from Simd4MathTest 48: [ RUN ] Simd4MathTest.invsqrt @@ -228498,9 +228582,9 @@ 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 288 tests from 22 test suites ran. (27 ms total) +48: [==========] 288 tests from 22 test suites ran. (379 ms total) 48: [ PASSED ] 288 tests. -48/91 Test #48: SimdUnitTests ................................ Passed 0.39 sec +48/91 Test #48: SimdUnitTests ................................ Passed 2.62 sec test 49 Start 49: CompatibilityHelpersTests @@ -228548,7 +228632,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 6 test suites ran. (0 ms total) 49: [ PASSED ] 9 tests. -49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.36 sec +49/91 Test #49: CompatibilityHelpersTests .................... Passed 2.59 sec test 50 Start 50: GmxAnaTest @@ -228585,7 +228669,7 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithAll (448 ms) +50: [ OK ] GmxChiTest.gmxchiWorksWithAll (4237 ms) 50: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 50: Analyzing from residue 2 to residue 6 50: 5 residues with dihedrals found @@ -228600,8 +228684,8 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (203 ms) -50: [----------] 2 tests from GmxChiTest (726 ms total) +50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (2907 ms) +50: [----------] 2 tests from GmxChiTest (8177 ms total) 50: 50: [----------] 10 tests from MindistTest 50: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -228615,7 +228699,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) +50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (128 ms) 50: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228627,7 +228711,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 2: 'atom3' 50: Selected 3: 'atoms12' -50: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +50: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 50: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228639,7 +228723,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +50: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) 50: [ RUN ] MindistTest.mindistPicksUpContacts 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228651,7 +228735,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistPicksUpContacts (120 ms) +50: [ OK ] MindistTest.mindistPicksUpContacts (22 ms) 50: [ RUN ] MindistTest.ngWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228664,7 +228748,7 @@ 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.ngWorks (0 ms) +50: [ OK ] MindistTest.ngWorks (1 ms) 50: [ RUN ] MindistTest.groupWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228676,7 +228760,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.groupWorks (161 ms) +50: [ OK ] MindistTest.groupWorks (1 ms) 50: [ RUN ] MindistTest.maxDistWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228688,7 +228772,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 2: 'atom3' 50: Selected 3: 'atoms12' -50: [ OK ] MindistTest.maxDistWorks (0 ms) +50: [ OK ] MindistTest.maxDistWorks (18 ms) 50: [ RUN ] MindistTest.noPbcWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228712,7 +228796,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.resPerTimeWorks (164 ms) +50: [ OK ] MindistTest.resPerTimeWorks (25 ms) 50: [ RUN ] MindistTest.matrixWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228724,8 +228808,8 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 5: 'atoms123' 50: Special case: making distance matrix between all atoms in group atoms123 -50: [ OK ] MindistTest.matrixWorks (0 ms) -50: [----------] 10 tests from MindistTest (453 ms total) +50: [ OK ] MindistTest.matrixWorks (5 ms) +50: [----------] 10 tests from MindistTest (206 ms total) 50: 50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -228735,14 +228819,14 @@ 50: Select a group: trr version: GMX_trn_file (single precision) 50: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (17 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228750,7 +228834,7 @@ 50: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 50: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228758,21 +228842,21 @@ 50: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 50: Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (33 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (2 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (29 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228795,7 +228879,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (19 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228818,7 +228902,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228842,7 +228926,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (24 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228866,7 +228950,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (20 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228889,7 +228973,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (36 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228912,13 +228996,13 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (183 ms) +50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (375 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 29 tests from 4 test suites ran. (1195 ms total) +50: [==========] 29 tests from 4 test suites ran. (8760 ms total) 50: [ PASSED ] 29 tests. -50/91 Test #50: GmxAnaTest ................................... Passed 1.56 sec +50/91 Test #50: GmxAnaTest ................................... Passed 10.97 sec test 51 Start 51: GmxPreprocessTests @@ -228929,7 +229013,7 @@ 51: [----------] Global test environment set-up. 51: [----------] 4 tests from GenconfTest 51: [ RUN ] GenconfTest.nbox_Works -51: [ OK ] GenconfTest.nbox_Works (0 ms) +51: [ OK ] GenconfTest.nbox_Works (15 ms) 51: [ RUN ] GenconfTest.nbox_norenumber_Works 51: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 51: [ RUN ] GenconfTest.nbox_dist_Works @@ -228948,7 +229032,7 @@ 51: center of geometry: 1.733667, 1.477000, 0.905167 51: center of geometry: 1.733667, 1.477000, 0.905167 51: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -51: [----------] 4 tests from GenconfTest (2 ms total) +51: [----------] 4 tests from GenconfTest (17 ms total) 51: 51: [----------] 2 tests from GenionTest 51: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -228998,7 +229082,7 @@ 51: Replacing solvent molecule 155 (atom 465) with CL 51: Replacing solvent molecule 99 (atom 297) with CL 51: -51: Setting the LD random seed to 945671405 +51: Setting the LD random seed to 1476378559 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -229016,7 +229100,7 @@ 51: Will try to add 4 NA ions and 4 CL ions. 51: Select a continuous group of solvent molecules 51: Selected 1: 'Water' -51: [ OK ] GenionTest.HighConcentrationIonPlacement (214 ms) +51: [ OK ] GenionTest.HighConcentrationIonPlacement (3334 ms) 51: [ RUN ] GenionTest.NoIonPlacement 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -229048,7 +229132,7 @@ 51: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 51: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 51: No ions to add, will just copy input configuration. -51: Setting the LD random seed to -400179229 +51: Setting the LD random seed to -135040529 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -229063,8 +229147,8 @@ 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GenionTest.NoIonPlacement (274 ms) -51: [----------] 2 tests from GenionTest (489 ms total) +51: [ OK ] GenionTest.NoIonPlacement (4313 ms) +51: [----------] 2 tests from GenionTest (7648 ms total) 51: 51: [----------] 1 test from GenRestrTest 51: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -229082,8 +229166,8 @@ 51: Group 9 ( SideChain-H) has 35 elements 51: Select a group: Select group to position restrain 51: Selected 3: 'C-alpha' -51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -51: [----------] 1 test from GenRestrTest (1 ms total) +51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (43 ms) +51: [----------] 1 test from GenRestrTest (43 ms total) 51: 51: [----------] 9 tests from PreprocessingAtomTypesTest 51: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -229152,7 +229236,7 @@ 51: 51: There were 2 NOTEs 51: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -51: Setting the LD random seed to 1006624703 +51: Setting the LD random seed to 1072394429 51: 51: Generated 10 of the 10 non-bonded parameter combinations 51: @@ -229160,7 +229244,7 @@ 51: 51: Excluding 0 bonded neighbours molecule type 'A' 51: -51: Setting gen_seed to 802946583 +51: Setting gen_seed to -134787079 51: 51: Velocities were taken from a Maxwell distribution at 300 K 51: Analysing residue names: @@ -229176,8 +229260,8 @@ 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) -51: [----------] 1 test from GromppDirectiveTest (3 ms total) +51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (60 ms) +51: [----------] 1 test from GromppDirectiveTest (60 ms total) 51: 51: [----------] 5 tests from InsertMoleculesTest 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -229210,7 +229294,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 51: 51: Output configuration contains 8 atoms in 4 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (40 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 51: Initialising inter-atomic distances... 51: @@ -229311,7 +229395,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 51: 51: Output configuration contains 632 atoms in 212 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (88 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 51: Initialising inter-atomic distances... 51: @@ -229346,8 +229430,8 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 51: 51: Output configuration contains 6 atoms in 3 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -51: [----------] 5 tests from InsertMoleculesTest (8 ms total) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (31 ms) +51: [----------] 5 tests from InsertMoleculesTest (162 ms total) 51: 51: [----------] 3 tests from MassRepartitioning 51: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -229380,7 +229464,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) +51: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (35 ms) 51: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 51: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 51: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -229389,7 +229473,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +51: [ OK ] GetIrTest.AcceptsKeyWithoutValue (86 ms) 51: [ RUN ] GetIrTest.RejectsValueWithoutKey 51: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 51: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -229400,14 +229484,14 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +51: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (29 ms) 51: [ RUN ] GetIrTest.AcceptsEmptyLines 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +51: [ OK ] GetIrTest.AcceptsEmptyLines (66 ms) 51: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -229418,7 +229502,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) +51: [ OK ] GetIrTest.MtsCheckNstcalcenergy (33 ms) 51: [ RUN ] GetIrTest.MtsCheckNstenergy 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -229433,7 +229517,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +51: [ OK ] GetIrTest.MtsCheckNstenergy (28 ms) 51: [ RUN ] GetIrTest.MtsCheckNstpcouple 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -229464,7 +229548,7 @@ 51: compressibility must be > 0 when using pressure coupling Berendsen 51: 51: -51: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) +51: [ OK ] GetIrTest.MtsCheckNstpcouple (32 ms) 51: [ RUN ] GetIrTest.MtsCheckNstdhdl 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -229484,7 +229568,7 @@ 51: Lambda state must be set, either with init-lambda-state or with 51: init-lambda 51: -51: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +51: [ OK ] GetIrTest.MtsCheckNstdhdl (14 ms) 51: [ RUN ] GetIrTest.MtsCheckSDNotSupported 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -229495,28 +229579,28 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +51: [ OK ] GetIrTest.MtsCheckSDNotSupported (33 ms) 51: [ RUN ] GetIrTest.AcceptsElectricField 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +51: [ OK ] GetIrTest.AcceptsElectricField (187 ms) 51: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +51: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (63 ms) 51: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +51: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (39 ms) 51: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 51: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 51: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -229525,7 +229609,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +51: [ OK ] GetIrTest.AcceptsImplicitSolventNo (61 ms) 51: [ RUN ] GetIrTest.RejectsImplicitSolventYes 51: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 51: [ RUN ] GetIrTest.AcceptsMimic @@ -229534,7 +229618,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsMimic (1 ms) +51: [ OK ] GetIrTest.AcceptsMimic (178 ms) 51: [ RUN ] GetIrTest.AcceptsTransformationCoord 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -229548,7 +229632,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +51: [ OK ] GetIrTest.AcceptsTransformationCoord (58 ms) 51: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -229559,7 +229643,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +51: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (41 ms) 51: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -229571,7 +229655,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +51: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (92 ms) 51: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -229583,7 +229667,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +51: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (65 ms) 51: [ RUN ] GetIrTest.MissingTransformationCoordExpression 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -229595,15 +229679,15 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +51: [ OK ] GetIrTest.MissingTransformationCoordExpression (35 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (183 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (20 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (19 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (19 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -229613,7 +229697,7 @@ 51: potentials. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (20 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -229622,7 +229706,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (20 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -229631,7 +229715,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (19 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -229640,7 +229724,7 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (20 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -229649,12 +229733,12 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (19 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (238 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -51: [----------] 35 tests from GetIrTest (44 ms total) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (20 ms) +51: [----------] 35 tests from GetIrTest (1790 ms total) 51: 51: [----------] 6 tests from SolvateTest 51: [ RUN ] SolvateTest.cs_box_Works @@ -229696,7 +229780,7 @@ 51: Density : 1056.36 (g/l) 51: Number of solvent molecules: 47 51: -51: [ OK ] SolvateTest.cs_box_Works (3 ms) +51: [ OK ] SolvateTest.cs_box_Works (24 ms) 51: [ RUN ] SolvateTest.cs_cp_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229738,7 +229822,7 @@ 51: Density : 974.777 (g/l) 51: Number of solvent molecules: 886 51: -51: [ OK ] SolvateTest.cs_cp_Works (13 ms) +51: [ OK ] SolvateTest.cs_cp_Works (147 ms) 51: [ RUN ] SolvateTest.cs_cp_p_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229782,7 +229866,7 @@ 51: 51: Processing topology 51: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -51: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) +51: [ OK ] SolvateTest.cs_cp_p_Works (251 ms) 51: [ RUN ] SolvateTest.shell_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229825,7 +229909,7 @@ 51: Density : 279.3 (g/l) 51: Number of solvent molecules: 252 51: -51: [ OK ] SolvateTest.shell_Works (8 ms) +51: [ OK ] SolvateTest.shell_Works (71 ms) 51: [ RUN ] SolvateTest.update_Topology_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229871,7 +229955,7 @@ 51: Processing topology 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -51: [ OK ] SolvateTest.update_Topology_Works (49 ms) +51: [ OK ] SolvateTest.update_Topology_Works (451 ms) 51: [ RUN ] SolvateTest.cs_pdb_big_box_Works 51: Reading solvent configuration 51: @@ -229911,8 +229995,8 @@ 51: Density : 826.409 (g/l) 51: Number of solvent molecules: 221 51: -51: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -51: [----------] 6 tests from SolvateTest (93 ms total) +51: [ OK ] SolvateTest.cs_pdb_big_box_Works (52 ms) +51: [----------] 6 tests from SolvateTest (1000 ms total) 51: 51: [----------] 1 test from TopDirTests 51: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -229925,55 +230009,55 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (38 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (26 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (26 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (49 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (24 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (24 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (28 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 51: 51: Select a group for output: @@ -229983,7 +230067,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (22 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 51: 51: Select a group for output: @@ -229993,7 +230077,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (34 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 51: 51: Select a group for output: @@ -230003,7 +230087,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (25 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 51: 51: Select a group for output: @@ -230013,7 +230097,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (19 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 51: 51: Select a group for output: @@ -230023,7 +230107,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (19 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 51: 51: Select a group for output: @@ -230033,7 +230117,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (33 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 51: 51: Select a group for output: @@ -230043,7 +230127,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (19 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 51: 51: Select a group for output: @@ -230053,7 +230137,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 51: 51: Select a group for output: @@ -230063,7 +230147,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230076,7 +230160,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (35 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230089,7 +230173,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (39 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230102,7 +230186,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (39 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230115,7 +230199,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (22 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230128,7 +230212,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230141,7 +230225,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (24 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230154,7 +230238,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (25 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230167,7 +230251,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230180,7 +230264,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230200,7 +230284,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (35 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230220,7 +230304,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (43 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230240,7 +230324,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (35 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230260,7 +230344,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230280,7 +230364,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (24 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230300,7 +230384,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230320,7 +230404,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230340,7 +230424,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230360,7 +230444,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (20 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230379,7 +230463,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (23 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230398,7 +230482,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (58 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230417,7 +230501,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (71 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230436,7 +230520,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (32 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230455,7 +230539,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (36 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230474,7 +230558,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (28 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230493,7 +230577,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (57 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230512,7 +230596,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (41 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230531,48 +230615,48 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (73 ms total) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (40 ms) +51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (1413 ms total) 51: 51: [----------] 16 tests from CorrectVelocity/MaxwellTest 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (41 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (45 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (36 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (33 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (37 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -51: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (33 ms) +51: [----------] 16 tests from CorrectVelocity/MaxwellTest (242 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 138 tests from 13 test suites ran. (727 ms total) +51: [==========] 138 tests from 13 test suites ran. (12379 ms total) 51: [ PASSED ] 138 tests. -51/91 Test #51: GmxPreprocessTests ........................... Passed 1.09 sec +51/91 Test #51: GmxPreprocessTests ........................... Passed 14.71 sec test 52 Start 52: Pdb2gmx1Test @@ -230661,7 +230745,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (240 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230744,7 +230828,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (882 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230823,7 +230907,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (1031 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230904,7 +230988,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (313 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230987,7 +231071,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (843 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231070,7 +231154,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (193 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231156,7 +231240,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (212 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231238,7 +231322,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (351 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231322,7 +231406,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (322 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231408,7 +231492,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (941 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231488,7 +231572,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (463 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231571,7 +231655,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (559 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231650,7 +231734,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (172 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231731,7 +231815,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (244 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231814,7 +231898,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (682 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231897,7 +231981,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (249 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231983,7 +232067,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (303 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232065,7 +232149,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (343 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232149,7 +232233,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (287 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232235,7 +232319,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (590 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232315,7 +232399,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (223 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232398,7 +232482,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (203 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232477,7 +232561,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (208 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232558,7 +232642,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (167 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232641,7 +232725,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (339 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232724,7 +232808,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (119 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232810,7 +232894,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (121 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232892,7 +232976,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (141 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232976,7 +233060,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (169 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233062,13 +233146,13 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) -52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (717 ms total) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (649 ms) +52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (11631 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 30 tests from 1 test suite ran. (717 ms total) +52: [==========] 30 tests from 1 test suite ran. (11631 ms total) 52: [ PASSED ] 30 tests. -52/91 Test #52: Pdb2gmx1Test ................................. Passed 1.08 sec +52/91 Test #52: Pdb2gmx1Test ................................. Passed 14.11 sec test 53 Start 53: Pdb2gmx2Test @@ -233293,7 +233377,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (338 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233512,7 +233596,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (292 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233727,7 +233811,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (268 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233944,7 +234028,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (250 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234163,7 +234247,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (407 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234382,7 +234466,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (262 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234604,7 +234688,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (275 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234822,7 +234906,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (321 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235042,7 +235126,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (272 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235264,7 +235348,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (508 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235480,7 +235564,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (295 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235699,7 +235783,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (311 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235914,7 +235998,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (291 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236131,7 +236215,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (257 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236350,7 +236434,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (550 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236569,7 +236653,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (341 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236791,7 +236875,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (368 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237009,7 +237093,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (295 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237229,7 +237313,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (310 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237451,8 +237535,8 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -53: [----------] 20 tests from G43a1/Pdb2gmxTest (514 ms total) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (601 ms) +53: [----------] 20 tests from G43a1/Pdb2gmxTest (6899 ms total) 53: 53: [----------] 20 tests from G53a6/Pdb2gmxTest 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -237680,7 +237764,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (350 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237909,7 +237993,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (416 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238134,7 +238218,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (783 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238361,7 +238445,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (474 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238590,7 +238674,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (973 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238819,7 +238903,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (778 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239051,7 +239135,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (669 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239279,7 +239363,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (800 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239509,7 +239593,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (781 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239741,7 +239825,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (1244 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239967,7 +240051,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (962 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240196,7 +240280,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (612 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240421,7 +240505,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (1096 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240648,7 +240732,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (507 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240877,7 +240961,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (416 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241106,7 +241190,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (231 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241338,7 +241422,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (287 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241566,7 +241650,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (323 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241796,7 +241880,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (365 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -242028,13 +242112,13 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) -53: [----------] 20 tests from G53a6/Pdb2gmxTest (525 ms total) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (637 ms) +53: [----------] 20 tests from G53a6/Pdb2gmxTest (12721 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 40 tests from 2 test suites ran. (1039 ms total) +53: [==========] 40 tests from 2 test suites ran. (19620 ms total) 53: [ PASSED ] 40 tests. -53/91 Test #53: Pdb2gmx2Test ................................. Passed 1.40 sec +53/91 Test #53: Pdb2gmx2Test ................................. Passed 22.09 sec test 54 Start 54: Pdb2gmx3Test @@ -242134,7 +242218,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (415 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242228,7 +242312,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (432 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242318,7 +242402,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (394 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242410,7 +242494,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (406 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242504,7 +242588,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (628 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242598,7 +242682,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (215 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242695,7 +242779,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (129 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242788,7 +242872,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (118 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242883,7 +242967,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (336 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -242980,8 +243064,8 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) -54: [----------] 10 tests from Amber/Pdb2gmxTest (308 ms total) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (538 ms) +54: [----------] 10 tests from Amber/Pdb2gmxTest (3621 ms total) 54: 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest 54: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -243059,8 +243143,8 @@ 54: The Amber99sb-ildn force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) -54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) +54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (299 ms) +54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (299 ms total) 54: 54: [----------] 12 tests from Charmm/Pdb2gmxTest 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -243160,7 +243244,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (409 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243261,7 +243345,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (360 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243358,7 +243442,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (334 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243457,7 +243541,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (354 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243558,7 +243642,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (913 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243645,7 +243729,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (187 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243746,7 +243830,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (271 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243850,7 +243934,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (246 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -243950,7 +244034,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (172 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244052,7 +244136,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (181 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244156,7 +244240,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (372 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244246,8 +244330,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) -54: [----------] 12 tests from Charmm/Pdb2gmxTest (319 ms total) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (98 ms) +54: [----------] 12 tests from Charmm/Pdb2gmxTest (4001 ms total) 54: 54: [----------] 8 tests from ChainSep/Pdb2gmxTest 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -244361,7 +244445,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (273 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244555,7 +244639,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (267 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244667,7 +244751,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (254 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244861,7 +244945,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (280 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -244979,7 +245063,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (260 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -245217,7 +245301,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (259 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -245323,7 +245407,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (260 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -245474,8 +245558,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) -54: [----------] 8 tests from ChainSep/Pdb2gmxTest (177 ms total) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (234 ms) +54: [----------] 8 tests from ChainSep/Pdb2gmxTest (2110 ms total) 54: 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -245619,7 +245703,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (181 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -245761,7 +245845,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (200 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -245903,7 +245987,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (198 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -246045,8 +246129,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (66 ms total) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (202 ms) +54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (784 ms total) 54: 54: [----------] 4 tests from Cyclic/Pdb2gmxTest 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -246303,7 +246387,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (178 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (2172 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -246390,7 +246474,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (598 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -246570,7 +246654,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (263 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1236 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.3/share/top/charmm27.ff/rna.r2b @@ -246657,13 +246741,13 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) -54: [----------] 4 tests from Cyclic/Pdb2gmxTest (534 ms total) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (241 ms) +54: [----------] 4 tests from Cyclic/Pdb2gmxTest (4262 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 39 tests from 6 test suites ran. (1418 ms total) +54: [==========] 39 tests from 6 test suites ran. (15081 ms total) 54: [ PASSED ] 39 tests. -54/91 Test #54: Pdb2gmx3Test ................................. Passed 1.78 sec +54/91 Test #54: Pdb2gmx3Test ................................. Passed 17.85 sec test 55 Start 55: CorrelationsTest @@ -246674,26 +246758,26 @@ 55: [----------] Global test environment set-up. 55: [----------] 10 tests from AutocorrTest 55: [ RUN ] AutocorrTest.EacNormal -55: [ OK ] AutocorrTest.EacNormal (35 ms) +55: [ OK ] AutocorrTest.EacNormal (166 ms) 55: [ RUN ] AutocorrTest.EacNoNormalize -55: [ OK ] AutocorrTest.EacNoNormalize (19 ms) +55: [ OK ] AutocorrTest.EacNoNormalize (79 ms) 55: [ RUN ] AutocorrTest.EacCos -55: [ OK ] AutocorrTest.EacCos (38 ms) +55: [ OK ] AutocorrTest.EacCos (156 ms) 55: [ RUN ] AutocorrTest.EacVector -55: [ OK ] AutocorrTest.EacVector (58 ms) +55: [ OK ] AutocorrTest.EacVector (267 ms) 55: [ RUN ] AutocorrTest.EacRcross 55: [ OK ] AutocorrTest.EacRcross (1 ms) 55: [ RUN ] AutocorrTest.EacP0 -55: [ OK ] AutocorrTest.EacP0 (59 ms) +55: [ OK ] AutocorrTest.EacP0 (253 ms) 55: [ RUN ] AutocorrTest.EacP1 -55: [ OK ] AutocorrTest.EacP1 (60 ms) +55: [ OK ] AutocorrTest.EacP1 (255 ms) 55: [ RUN ] AutocorrTest.EacP2 -55: [ OK ] AutocorrTest.EacP2 (130 ms) +55: [ OK ] AutocorrTest.EacP2 (539 ms) 55: [ RUN ] AutocorrTest.EacP3 -55: [ OK ] AutocorrTest.EacP3 (2 ms) +55: [ OK ] AutocorrTest.EacP3 (12 ms) 55: [ RUN ] AutocorrTest.EacP4 -55: [ OK ] AutocorrTest.EacP4 (62 ms) -55: [----------] 10 tests from AutocorrTest (469 ms total) +55: [ OK ] AutocorrTest.EacP4 (267 ms) +55: [----------] 10 tests from AutocorrTest (2001 ms total) 55: 55: [----------] 10 tests from ExpfitTest 55: [ RUN ] ExpfitTest.EffnEXP1 @@ -246701,22 +246785,22 @@ 55: [ RUN ] ExpfitTest.EffnEXP2 55: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 55: [ RUN ] ExpfitTest.EffnEXPEXP -55: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +55: [ OK ] ExpfitTest.EffnEXPEXP (17 ms) 55: [ RUN ] ExpfitTest.EffnEXP5 -55: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +55: [ OK ] ExpfitTest.EffnEXP5 (12 ms) 55: [ RUN ] ExpfitTest.EffnEXP7 -55: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +55: [ OK ] ExpfitTest.EffnEXP7 (15 ms) 55: [ RUN ] ExpfitTest.EffnEXP9 -55: [ OK ] ExpfitTest.EffnEXP9 (8 ms) +55: [ OK ] ExpfitTest.EffnEXP9 (51 ms) 55: [ RUN ] ExpfitTest.EffnERF -55: [ OK ] ExpfitTest.EffnERF (1 ms) +55: [ OK ] ExpfitTest.EffnERF (2 ms) 55: [ RUN ] ExpfitTest.EffnERREST -55: [ OK ] ExpfitTest.EffnERREST (1 ms) +55: [ OK ] ExpfitTest.EffnERREST (14 ms) 55: [ RUN ] ExpfitTest.EffnVAC -55: [ OK ] ExpfitTest.EffnVAC (3 ms) +55: [ OK ] ExpfitTest.EffnVAC (27 ms) 55: [ RUN ] ExpfitTest.EffnPRES -55: [ OK ] ExpfitTest.EffnPRES (7 ms) -55: [----------] 10 tests from ExpfitTest (27 ms total) +55: [ OK ] ExpfitTest.EffnPRES (53 ms) +55: [----------] 10 tests from ExpfitTest (198 ms total) 55: 55: [----------] 1 test from ManyAutocorrelationTest 55: [ RUN ] ManyAutocorrelationTest.Empty @@ -246724,9 +246808,9 @@ 55: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 21 tests from 3 test suites ran. (501 ms total) +55: [==========] 21 tests from 3 test suites ran. (2222 ms total) 55: [ PASSED ] 21 tests. -55/91 Test #55: CorrelationsTest ............................. Passed 0.86 sec +55/91 Test #55: CorrelationsTest ............................. Passed 4.34 sec test 56 Start 56: AnalysisDataUnitTests @@ -246756,12 +246840,12 @@ 56: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 56: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 56: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks -56: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) +56: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (12 ms) 56: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 56: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/0 (15 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -246780,11 +246864,11 @@ 56: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 56: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly -56: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) +56: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (16 ms) 56: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 56: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly @@ -246799,13 +246883,13 @@ 56: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/2 (19 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 56: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly -56: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) +56: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (28 ms) 56: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 56: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly @@ -246818,7 +246902,7 @@ 56: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/3 (31 ms total) 56: 56: [----------] 4 tests from AnalysisArrayDataTest 56: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -246833,7 +246917,7 @@ 56: 56: [----------] 6 tests from AverageModuleTest 56: [ RUN ] AverageModuleTest.BasicTest -56: [ OK ] AverageModuleTest.BasicTest (0 ms) +56: [ OK ] AverageModuleTest.BasicTest (25 ms) 56: [ RUN ] AverageModuleTest.HandlesMultipointData 56: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 56: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -246844,14 +246928,14 @@ 56: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 56: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 56: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -56: [----------] 6 tests from AverageModuleTest (2 ms total) +56: [----------] 6 tests from AverageModuleTest (28 ms total) 56: 56: [----------] 2 tests from FrameAverageModuleTest 56: [ RUN ] FrameAverageModuleTest.BasicTest -56: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) +56: [ OK ] FrameAverageModuleTest.BasicTest (22 ms) 56: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +56: [----------] 2 tests from FrameAverageModuleTest (23 ms total) 56: 56: [----------] 7 tests from AnalysisHistogramSettingsTest 56: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -246875,7 +246959,7 @@ 56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 56: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -56: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +56: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 56: 56: [----------] 3 tests from WeightedHistogramModuleTest 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -246883,42 +246967,42 @@ 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (41 ms) +56: [----------] 3 tests from WeightedHistogramModuleTest (43 ms total) 56: 56: [----------] 3 tests from BinAverageModuleTest 56: [ RUN ] BinAverageModuleTest.ComputesCorrectly -56: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) +56: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 56: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 56: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from BinAverageModuleTest (1 ms total) +56: [----------] 3 tests from BinAverageModuleTest (2 ms total) 56: 56: [----------] 4 tests from AbstractAverageHistogramTest 56: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -56: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) +56: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (17 ms) 56: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -56: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) +56: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -56: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +56: [----------] 4 tests from AbstractAverageHistogramTest (20 ms total) 56: 56: [----------] 3 tests from LifetimeModuleTest 56: [ RUN ] LifetimeModuleTest.BasicTest -56: [ OK ] LifetimeModuleTest.BasicTest (0 ms) +56: [ OK ] LifetimeModuleTest.BasicTest (21 ms) 56: [ RUN ] LifetimeModuleTest.CumulativeTest 56: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 56: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 56: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from LifetimeModuleTest (1 ms total) +56: [----------] 3 tests from LifetimeModuleTest (22 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 69 tests from 14 test suites ran. (16 ms total) +56: [==========] 69 tests from 14 test suites ran. (213 ms total) 56: [ PASSED ] 69 tests. -56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.38 sec +56/91 Test #56: AnalysisDataUnitTests ........................ Passed 3.00 sec test 57 Start 57: CoordinateIOTests @@ -246939,8 +247023,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms) -57: [----------] 1 test from OutputSelectorDeathTest (1 ms total) +57: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (12 ms) +57: [----------] 1 test from OutputSelectorDeathTest (12 ms total) 57: 57: [----------] 5 tests from TrajectoryFrameWriterTest 57: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -246954,7 +247038,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (11 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -246966,7 +247050,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -246978,7 +247062,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (14 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247000,10 +247084,10 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (13 ms) 57: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 57: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -57: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +57: [----------] 5 tests from TrajectoryFrameWriterTest (50 ms total) 57: 57: [----------] 5 tests from OutputAdapterContainer 57: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -247052,7 +247136,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +57: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) 57: [ RUN ] SetAtomsTest.AddsNewAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247064,7 +247148,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) +57: [ OK ] SetAtomsTest.AddsNewAtoms (14 ms) 57: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247076,7 +247160,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (14 ms) 57: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247088,7 +247172,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 57: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247100,8 +247184,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -57: [----------] 5 tests from SetAtomsTest (5 ms total) +57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (10 ms) +57: [----------] 5 tests from SetAtomsTest (45 ms total) 57: 57: [----------] 2 tests from SetBothTimeTest 57: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -247134,7 +247218,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (16 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247146,7 +247230,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247158,7 +247242,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247170,7 +247254,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (22 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247182,7 +247266,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (10 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247194,8 +247278,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) +57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (57 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -247209,7 +247293,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (18 ms) 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247221,7 +247305,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (10 ms) 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247233,8 +247317,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) +57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (31 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -247267,7 +247351,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (25 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247289,7 +247373,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (14 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247311,7 +247395,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (9 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247333,8 +247417,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (21 ms) +57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (88 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -247348,7 +247432,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (11 ms) 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247360,7 +247444,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (15 ms) 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247372,8 +247456,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (7 ms) +57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (34 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -247396,7 +247480,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (18 ms) 57: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247408,8 +247492,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (2 ms) +57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (21 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -247419,8 +247503,8 @@ 57: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 57: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 57: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 -57: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) -57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) +57: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (8 ms) +57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (8 ms total) 57: 57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 57: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 @@ -247434,7 +247518,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (3 ms) 57: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247446,8 +247530,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (10 ms) +57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (13 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -247472,7 +247556,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (18 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247484,7 +247568,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247496,7 +247580,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (10 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247508,13 +247592,13 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (10 ms) +57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (42 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 67 tests from 20 test suites ran. (44 ms total) +57: [==========] 67 tests from 20 test suites ran. (407 ms total) 57: [ PASSED ] 67 tests. -57/91 Test #57: CoordinateIOTests ............................ Passed 0.40 sec +57/91 Test #57: CoordinateIOTests ............................ Passed 2.89 sec test 58 Start 58: TrajectoryAnalysisUnitTests @@ -247536,7 +247620,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesSimpleAngles (16 ms) 58: [ RUN ] AngleModuleTest.ComputesDihedrals 58: Analyzed topology coordinates 58: @@ -247549,7 +247633,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +58: [ OK ] AngleModuleTest.ComputesDihedrals (12 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 58: Analyzed topology coordinates 58: @@ -247562,7 +247646,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (12 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 58: Analyzed topology coordinates 58: @@ -247575,7 +247659,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (13 ms) 58: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 58: Analyzed topology coordinates 58: @@ -247588,7 +247672,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (11 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 58: Analyzed topology coordinates 58: @@ -247601,7 +247685,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (15 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 58: Reading frames from gro file 'Test system for different angles', 33 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -247616,7 +247700,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (15 ms) 58: [ RUN ] AngleModuleTest.ComputesMultipleAngles 58: Analyzed topology coordinates 58: @@ -247629,7 +247713,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesMultipleAngles (16 ms) 58: [ RUN ] AngleModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -247642,7 +247726,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +58: [ OK ] AngleModuleTest.HandlesDynamicSelections (11 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 58: Analyzed topology coordinates 58: @@ -247655,7 +247739,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (15 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 58: Analyzed topology coordinates 58: @@ -247668,8 +247752,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -58: [----------] 11 tests from AngleModuleTest (14 ms total) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (11 ms) +58: [----------] 11 tests from AngleModuleTest (154 ms total) 58: 58: [----------] 5 tests from ClustsizeTest 58: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -247680,7 +247764,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 2, cmax: 4, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (15 ms) 58: [ RUN ] ClustsizeTest.NoMolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 58: There is one group in the index @@ -247689,7 +247773,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 1, cmax: 6, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (14 ms) 58: [ RUN ] ClustsizeTest.MolDefaultCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -247698,7 +247782,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (11 ms) 58: [ RUN ] ClustsizeTest.MolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -247707,7 +247791,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 1, cmax: 6, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (20 ms) 58: [ RUN ] ClustsizeTest.MolCSize 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -247716,12 +247800,12 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -58: [----------] 5 tests from ClustsizeTest (8 ms total) +58: 50%100%[ OK ] ClustsizeTest.MolCSize (21 ms) +58: [----------] 5 tests from ClustsizeTest (83 ms total) 58: 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -247736,7 +247820,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (25 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 @@ -247749,10 +247833,10 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (15 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (1 ms) +58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (42 ms total) 58: 58: [----------] 4 tests from ConvertTrjModuleTest 58: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -247760,28 +247844,28 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (42 ms) 58: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) +58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (53 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (2 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -58: [----------] 4 tests from ConvertTrjModuleTest (15 ms total) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms) +58: [----------] 4 tests from ConvertTrjModuleTest (113 ms total) 58: 58: [----------] 6 tests from DistanceModuleTest 58: [ RUN ] DistanceModuleTest.ComputesDistances @@ -247800,7 +247884,7 @@ 58: Number of samples: 5 58: Average distance: 1.43246 nm 58: Standard deviation: 0.96700 nm -58: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +58: [ OK ] DistanceModuleTest.ComputesDistances (15 ms) 58: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 58: Analyzed topology coordinates 58: @@ -247821,7 +247905,7 @@ 58: Number of samples: 4 58: Average distance: 1.81066 nm 58: Standard deviation: 0.79289 nm -58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (16 ms) 58: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -247838,7 +247922,7 @@ 58: Number of samples: 3 58: Average distance: 1.72076 nm 58: Standard deviation: 1.24839 nm -58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (25 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 58: Analyzed topology coordinates 58: @@ -247855,7 +247939,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (30 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 58: Analyzed topology coordinates 58: @@ -247872,7 +247956,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (29 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 58: Analyzed topology coordinates 58: @@ -247889,8 +247973,8 @@ 58: Number of samples: 10 58: Average distance: 1.82913 nm 58: Standard deviation: 0.78478 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -58: [----------] 6 tests from DistanceModuleTest (17 ms total) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (39 ms) +58: [----------] 6 tests from DistanceModuleTest (185 ms total) 58: 58: [----------] 2 tests from ExtractClusterModuleTest 58: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -247898,13 +247982,13 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) +58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (16 ms) 58: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -58: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) +58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (15 ms) +58: [----------] 2 tests from ExtractClusterModuleTest (32 ms total) 58: 58: [----------] 2 tests from FreeVolumeModuleTest 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -247970,7 +248054,7 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 58: Fractional free volume 0.194 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (49 ms) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (175 ms) 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -248024,8 +248108,8 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 58: Fractional free volume 0.200 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (49 ms) -58: [----------] 2 tests from FreeVolumeModuleTest (98 ms total) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (133 ms) +58: [----------] 2 tests from FreeVolumeModuleTest (309 ms total) 58: 58: [----------] 11 tests from MsdModuleTest 58: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -248041,7 +248125,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (6 ms) 58: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248055,7 +248139,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) +58: [ OK ] MsdModuleTest.twoDimensionalDiffusion (5 ms) 58: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248069,7 +248153,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusion (3 ms) 58: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248083,7 +248167,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) 58: [ RUN ] MsdModuleTest.roundingFail 58: Reading frame 0 time 0.000 Reading frame 1 time 0.001 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248095,7 +248179,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.roundingFail (1 ms) +58: [ OK ] MsdModuleTest.roundingFail (2 ms) 58: [ RUN ] MsdModuleTest.multipleGroupsWork 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -248135,7 +248219,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1225270279 +58: Setting the LD random seed to -223215809 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248162,7 +248246,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.multipleGroupsWork (18 ms) +58: [ OK ] MsdModuleTest.multipleGroupsWork (46 ms) 58: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 58: [ RUN ] MsdModuleTest.trestartGreaterThanDt 58: @@ -248201,7 +248285,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1220838915 +58: Setting the LD random seed to -16855250 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248228,7 +248312,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.trestartGreaterThanDt (17 ms) +58: [ OK ] MsdModuleTest.trestartGreaterThanDt (47 ms) 58: [ RUN ] MsdModuleTest.molTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -248266,7 +248350,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2013208572 +58: Setting the LD random seed to -92799011 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248293,7 +248377,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.molTest (16 ms) +58: [ OK ] MsdModuleTest.molTest (52 ms) 58: [ RUN ] MsdModuleTest.beginFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -248333,7 +248417,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -4326458 +58: Setting the LD random seed to -1099237922 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248360,7 +248444,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.beginFit (16 ms) +58: [ OK ] MsdModuleTest.beginFit (49 ms) 58: [ RUN ] MsdModuleTest.endFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -248400,7 +248484,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -220299297 +58: Setting the LD random seed to -1086734337 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248427,7 +248511,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.endFit (16 ms) +58: [ OK ] MsdModuleTest.endFit (40 ms) 58: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -248470,7 +248554,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1082264579 +58: Setting the LD random seed to -83886113 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248497,8 +248581,8 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) -58: [----------] 11 tests from MsdModuleTest (108 ms total) +58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (50 ms) +58: [----------] 11 tests from MsdModuleTest (307 ms total) 58: 58: [----------] 9 tests from PairDistanceModuleTest 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -248513,7 +248597,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesAllDistances (8 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 58: Analyzed topology coordinates 58: @@ -248526,7 +248610,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (3 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -248539,7 +248623,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (3 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 58: Analyzed topology coordinates 58: @@ -248552,7 +248636,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (6 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -248565,7 +248649,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (3 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -248578,7 +248662,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -248591,7 +248675,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +58: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (5 ms) 58: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 58: Analyzed topology coordinates 58: @@ -248604,7 +248688,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (3 ms) 58: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 58: Analyzed topology coordinates 58: @@ -248617,8 +248701,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -58: [----------] 9 tests from PairDistanceModuleTest (12 ms total) +58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) +58: [----------] 9 tests from PairDistanceModuleTest (40 ms total) 58: 58: [----------] 5 tests from RdfModuleTest 58: [ RUN ] RdfModuleTest.BasicTest @@ -248633,12 +248717,12 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.BasicTest (12 ms) +58: [ OK ] RdfModuleTest.BasicTest (20 ms) 58: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 58: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (19 ms) 58: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 58: Analyzed topology coordinates 58: @@ -248651,7 +248735,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (20 ms) 58: [ RUN ] RdfModuleTest.CalculatesSurf 58: Analyzed topology coordinates 58: @@ -248664,7 +248748,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +58: [ OK ] RdfModuleTest.CalculatesSurf (11 ms) 58: [ RUN ] RdfModuleTest.CalculatesXY 58: Analyzed topology coordinates 58: @@ -248677,8 +248761,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -58: [----------] 5 tests from RdfModuleTest (53 ms total) +58: [ OK ] RdfModuleTest.CalculatesXY (25 ms) +58: [----------] 5 tests from RdfModuleTest (98 ms total) 58: 58: [----------] 5 tests from SasaModuleTest 58: [ RUN ] SasaModuleTest.BasicTest @@ -248723,7 +248807,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.BasicTest (5 ms) +58: [ OK ] SasaModuleTest.BasicTest (14 ms) 58: [ RUN ] SasaModuleTest.HandlesSelectedResidues 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248766,7 +248850,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +58: [ OK ] SasaModuleTest.HandlesSelectedResidues (10 ms) 58: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248809,7 +248893,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (8 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248852,7 +248936,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (12 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248895,8 +248979,8 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -58: [----------] 5 tests from SasaModuleTest (20 ms total) +58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (10 ms) +58: [----------] 5 tests from SasaModuleTest (57 ms total) 58: 58: [----------] 8 tests from SelectModuleTest 58: [ RUN ] SelectModuleTest.BasicTest @@ -248913,7 +248997,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.BasicTest (2 ms) +58: [ OK ] SelectModuleTest.BasicTest (6 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -248928,7 +249012,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +58: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -248943,7 +249027,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +58: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (4 ms) 58: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -248958,7 +249042,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +58: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) 58: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -248973,7 +249057,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +58: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (4 ms) 58: [ RUN ] SelectModuleTest.NormalizesSizes 58: Analyzed topology coordinates 58: @@ -248986,7 +249070,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +58: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) 58: [ RUN ] SelectModuleTest.WritesResidueNumbers 58: Analyzed topology coordinates 58: @@ -248999,7 +249083,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +58: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) 58: [ RUN ] SelectModuleTest.WritesResidueIndices 58: Analyzed topology coordinates 58: @@ -249012,8 +249096,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -58: [----------] 8 tests from SelectModuleTest (13 ms total) +58: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) +58: [----------] 8 tests from SelectModuleTest (31 ms total) 58: 58: [----------] 10 tests from SurfaceAreaTest 58: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -249021,7 +249105,7 @@ 58: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 58: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 58: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -58: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) +58: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 58: [ RUN ] SurfaceAreaTest.SurfacePoints12 58: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 58: [ RUN ] SurfaceAreaTest.SurfacePoints32 @@ -249033,10 +249117,10 @@ 58: [ RUN ] SurfaceAreaTest.Computes100Points 58: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 58: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -58: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +58: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 58: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -58: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -58: [----------] 10 tests from SurfaceAreaTest (6 ms total) +58: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) +58: [----------] 10 tests from SurfaceAreaTest (11 ms total) 58: 58: [----------] 4 tests from TopologyInformation 58: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -249052,7 +249136,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) +58: [ OK ] TopologyInformation.WorksWithGroFile (3 ms) 58: [ RUN ] TopologyInformation.WorksWithPdbFile 58: 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -249064,7 +249148,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +58: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) 58: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -249098,7 +249182,7 @@ 58: There were 4 NOTEs 58: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -58: Setting the LD random seed to -70387790 +58: Setting the LD random seed to -277877637 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -249110,8 +249194,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (220 ms) -58: [----------] 4 tests from TopologyInformation (222 ms total) +58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (1720 ms) +58: [----------] 4 tests from TopologyInformation (1725 ms total) 58: 58: [----------] 4 tests from TrajectoryModuleTest 58: [ RUN ] TrajectoryModuleTest.BasicTest @@ -249128,7 +249212,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) +58: [ OK ] TrajectoryModuleTest.BasicTest (41 ms) 58: [ RUN ] TrajectoryModuleTest.PlotsXOnly 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249143,7 +249227,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +58: [ OK ] TrajectoryModuleTest.PlotsXOnly (17 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249158,7 +249242,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +58: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (20 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoForces 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249173,8 +249257,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -58: [----------] 4 tests from TrajectoryModuleTest (7 ms total) +58: [ OK ] TrajectoryModuleTest.HandlesNoForces (20 ms) +58: [----------] 4 tests from TrajectoryModuleTest (100 ms total) 58: 58: [----------] 5 tests from UnionFinderTest 58: [ RUN ] UnionFinderTest.WorksEmpty @@ -249227,7 +249311,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (75 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249260,7 +249344,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (70 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249293,7 +249377,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (83 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249326,7 +249410,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (75 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249359,7 +249443,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (58 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249392,7 +249476,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (106 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249425,7 +249509,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (53 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249458,7 +249542,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (115 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249491,7 +249575,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (151 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249524,7 +249608,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (155 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249557,7 +249641,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (231 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249590,7 +249674,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (176 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249623,7 +249707,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (149 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249656,7 +249740,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (179 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249689,7 +249773,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (129 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249722,7 +249806,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (93 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249755,7 +249839,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (143 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249788,7 +249872,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (299 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249821,7 +249905,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (133 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249854,7 +249938,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (183 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249887,7 +249971,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (295 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249920,7 +250004,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (223 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249953,7 +250037,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (97 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249986,7 +250070,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (144 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250017,7 +250101,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (122 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250048,7 +250132,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (122 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250079,7 +250163,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (119 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250110,7 +250194,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (114 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250141,7 +250225,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (122 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250172,7 +250256,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (172 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250203,7 +250287,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (193 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250234,7 +250318,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (173 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250267,7 +250351,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (40 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250300,7 +250384,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250333,7 +250417,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250366,7 +250450,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250399,7 +250483,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250432,7 +250516,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (44 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250465,7 +250549,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250498,7 +250582,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250529,7 +250613,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (63 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250560,7 +250644,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (63 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250591,7 +250675,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (49 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250622,7 +250706,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (58 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250653,7 +250737,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (61 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250684,7 +250768,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (55 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250715,7 +250799,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250746,7 +250830,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250777,7 +250861,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250808,7 +250892,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250839,7 +250923,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (77 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250870,7 +250954,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250901,7 +250985,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (53 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250932,7 +251016,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (93 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250963,7 +251047,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (57 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250994,7 +251078,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (56 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251027,7 +251111,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (159 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251060,7 +251144,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (120 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251093,7 +251177,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (138 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251126,7 +251210,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (167 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251159,7 +251243,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (109 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251192,7 +251276,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (123 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251225,7 +251309,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (110 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251258,7 +251342,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (108 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251291,7 +251375,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (119 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251324,7 +251408,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (117 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251357,7 +251441,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (141 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251390,7 +251474,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (98 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251423,7 +251507,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (66 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251456,7 +251540,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (139 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251489,7 +251573,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (171 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251522,7 +251606,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (176 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251553,7 +251637,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (86 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251584,7 +251668,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251615,7 +251699,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (68 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251646,7 +251730,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (68 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251677,7 +251761,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (93 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251708,7 +251792,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (65 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251739,7 +251823,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (85 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251770,7 +251854,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (70 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251803,7 +251887,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (111 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251836,7 +251920,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (111 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251869,7 +251953,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (107 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251902,7 +251986,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (105 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251935,7 +252019,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (116 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251968,7 +252052,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (101 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252001,7 +252085,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (111 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252034,7 +252118,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (99 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252067,7 +252151,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252100,7 +252184,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (89 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252133,7 +252217,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (74 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252166,7 +252250,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252199,7 +252283,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (75 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252232,7 +252316,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (98 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252265,7 +252349,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252298,7 +252382,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (78 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252331,7 +252415,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (79 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252364,7 +252448,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (66 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252397,7 +252481,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (97 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252430,7 +252514,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (104 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252463,7 +252547,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (72 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252496,7 +252580,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252529,7 +252613,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (75 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252562,7 +252646,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (79 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252595,7 +252679,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (72 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252628,7 +252712,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (79 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252661,7 +252745,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (79 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252694,7 +252778,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (74 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252727,7 +252811,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (83 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252760,7 +252844,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (78 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252793,7 +252877,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (43 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252826,7 +252910,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252859,7 +252943,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252892,7 +252976,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (39 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252925,7 +253009,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252958,7 +253042,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (39 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252991,7 +253075,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (84 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253024,7 +253108,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (48 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253057,7 +253141,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (51 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253090,7 +253174,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (49 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253123,7 +253207,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (244 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253156,7 +253240,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (237 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253189,7 +253273,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (221 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253222,7 +253306,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (227 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253255,7 +253339,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (47 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (237 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253288,7 +253372,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (49 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (252 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253321,7 +253405,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (47 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (243 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253354,7 +253438,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (238 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253387,7 +253471,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (55 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253420,7 +253504,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253453,7 +253537,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (53 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253486,7 +253570,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (72 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253519,7 +253603,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (82 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253552,7 +253636,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (67 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253585,7 +253669,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (67 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253618,7 +253702,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (100 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253651,7 +253735,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (68 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253684,7 +253768,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (78 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253717,7 +253801,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253750,7 +253834,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253783,7 +253867,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (101 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253816,7 +253900,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (177 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253849,7 +253933,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (120 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253882,7 +253966,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (88 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253915,7 +253999,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (70 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253948,7 +254032,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (54 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253981,7 +254065,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254014,7 +254098,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254047,7 +254131,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (75 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254080,7 +254164,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (77 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254113,7 +254197,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (45 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254146,7 +254230,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (44 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254179,7 +254263,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (83 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254212,7 +254296,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254245,7 +254329,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (103 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254278,7 +254362,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (127 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254311,7 +254395,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (82 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254344,7 +254428,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254377,7 +254461,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254410,8 +254494,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (18 ms) -58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2439 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (74 ms) +58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (15978 ms total) 58: 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -254444,7 +254528,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (136 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254475,7 +254559,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (152 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254506,7 +254590,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (87 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254537,7 +254621,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (106 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254568,7 +254652,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (152 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254599,7 +254683,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (286 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254630,7 +254714,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (362 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254661,7 +254745,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (327 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254692,7 +254776,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (114 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254723,7 +254807,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (146 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254754,7 +254838,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (148 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254785,7 +254869,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (125 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254816,7 +254900,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (74 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254847,7 +254931,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (68 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254878,7 +254962,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (108 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254909,7 +254993,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (86 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -254940,7 +255024,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (83 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -254971,7 +255055,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255002,7 +255086,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255033,7 +255117,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (49 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255064,7 +255148,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (48 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255095,7 +255179,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (51 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255126,7 +255210,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255157,8 +255241,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms) -58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (466 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (26 ms) +58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (2848 ms total) 58: 58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -255193,7 +255277,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255226,7 +255310,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255259,7 +255343,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255292,7 +255376,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255325,7 +255409,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (47 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255358,7 +255442,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255391,7 +255475,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (41 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255424,7 +255508,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (44 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255457,7 +255541,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (48 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255490,7 +255574,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (50 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255523,7 +255607,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (72 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255556,7 +255640,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255587,7 +255671,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (164 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255618,7 +255702,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (176 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255649,7 +255733,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (154 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255680,7 +255764,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (144 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255713,7 +255797,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (39 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255746,7 +255830,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255779,7 +255863,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255812,7 +255896,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (39 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -255843,7 +255927,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (62 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -255874,7 +255958,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (68 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -255905,7 +255989,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (60 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -255936,7 +256020,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (89 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -255967,7 +256051,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -255998,7 +256082,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256029,7 +256113,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (85 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256060,7 +256144,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (76 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256093,7 +256177,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (231 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256126,7 +256210,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (231 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256159,7 +256243,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (216 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256192,7 +256276,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (316 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256225,7 +256309,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (136 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256258,7 +256342,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (72 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256291,7 +256375,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (88 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256324,7 +256408,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (141 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256355,7 +256439,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (95 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256386,7 +256470,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (95 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256417,7 +256501,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (89 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256448,7 +256532,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (100 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256481,7 +256565,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (87 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256514,7 +256598,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (91 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256547,7 +256631,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (93 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256580,7 +256664,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (96 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256613,7 +256697,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (61 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256646,7 +256730,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (61 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256679,7 +256763,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (61 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256712,7 +256796,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256745,7 +256829,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (58 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256778,7 +256862,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (69 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256811,7 +256895,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (67 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256844,7 +256928,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (53 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256877,7 +256961,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (60 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256910,7 +256994,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (70 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256943,7 +257027,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (119 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256976,7 +257060,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (142 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257009,7 +257093,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257042,7 +257126,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257075,7 +257159,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257108,7 +257192,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257141,7 +257225,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (94 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257174,7 +257258,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (104 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257207,7 +257291,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (150 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257240,7 +257324,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (137 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257273,7 +257357,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257306,7 +257390,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (88 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257339,7 +257423,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (84 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257372,7 +257456,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (100 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257405,7 +257489,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (101 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257438,7 +257522,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (118 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257471,7 +257555,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (56 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257504,7 +257588,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (47 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257537,7 +257621,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (100 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257570,7 +257654,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (100 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257603,7 +257687,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (113 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257636,7 +257720,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257669,7 +257753,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (123 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257702,7 +257786,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (96 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257735,7 +257819,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (106 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257768,8 +257852,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (24 ms) -58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1191 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (98 ms) +58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (7041 ms total) 58: 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -257802,7 +257886,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (190 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -257833,7 +257917,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (208 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -257864,7 +257948,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (330 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -257895,7 +257979,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (400 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -257926,7 +258010,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (139 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -257957,7 +258041,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (190 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -257988,7 +258072,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (189 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258019,7 +258103,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (147 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258050,7 +258134,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (156 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258081,7 +258165,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (163 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258112,7 +258196,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (96 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258143,8 +258227,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) -58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (233 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (70 ms) +58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (2285 ms total) 58: 58: [----------] 3 tests from GyrateTests/GyrateModuleTest 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -258152,20 +258236,20 @@ 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (24 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (28 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -58: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (25 ms) +58: [----------] 3 tests from GyrateTests/GyrateModuleTest (79 ms total) 58: 58: [----------] 6 tests from HBondTests/HbondModuleTest 58: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -258174,21 +258258,21 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/0 (80 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/1 (49 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/2 (33 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/2 (132 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/3 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -258196,22 +258280,22 @@ 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 58: Merging hbonds with Acceptor and Donor swapped -58: [ OK ] HBondTests/HbondModuleTest.Works/3 (32 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/3 (286 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/4 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/4 (32 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/4 (348 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/5 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/5 (32 ms) -58: [----------] 6 tests from HBondTests/HbondModuleTest (163 ms total) +58: [ OK ] HBondTests/HbondModuleTest.Works/5 (202 ms) +58: [----------] 6 tests from HBondTests/HbondModuleTest (1305 ms total) 58: 58: [----------] 4 tests from MoleculeTests/ScatteringModule 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -258236,7 +258320,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (14 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258266,7 +258350,7 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (188 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (546 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258289,7 +258373,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (11 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258319,16 +258403,16 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) -58: [----------] 4 tests from MoleculeTests/ScatteringModule (243 ms total) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (100 ms) +58: [----------] 4 tests from MoleculeTests/ScatteringModule (680 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 385 tests from 24 test suites ran. (5356 ms total) +58: [==========] 385 tests from 24 test suites ran. (33515 ms total) 58: [ PASSED ] 385 tests. 58: 58: YOU HAVE 1 DISABLED TEST 58: -58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 5.73 sec +58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 35.92 sec test 59 Start 59: EnergyAnalysisUnitTests @@ -258353,8 +258437,8 @@ 59: 59: 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -59: [ OK ] DhdlTest.ExtractDhdl (6 ms) -59: [----------] 1 test from DhdlTest (6 ms total) +59: [ OK ] DhdlTest.ExtractDhdl (208 ms) +59: [----------] 1 test from DhdlTest (208 ms total) 59: 59: [----------] 1 test from OriresTest 59: [ RUN ] OriresTest.ExtractOrires @@ -258365,8 +258449,8 @@ 59: End your selection with 0 59: Selecting all 7 orientation restraints 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -59: [ OK ] OriresTest.ExtractOrires (6 ms) -59: [----------] 1 test from OriresTest (7 ms total) +59: [ OK ] OriresTest.ExtractOrires (114 ms) +59: [----------] 1 test from OriresTest (114 ms total) 59: 59: [----------] 5 tests from EnergyTest 59: [ RUN ] EnergyTest.ExtractEnergy @@ -258397,7 +258481,7 @@ 59: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -59: [ OK ] EnergyTest.ExtractEnergy (2 ms) +59: [ OK ] EnergyTest.ExtractEnergy (23 ms) 59: [ RUN ] EnergyTest.ExtractEnergyByNumber 59: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -258426,7 +258510,7 @@ 59: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Pres. DC -268.49 3 8.52175 13.2804 (bar) -59: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +59: [ OK ] EnergyTest.ExtractEnergyByNumber (3 ms) 59: [ RUN ] EnergyTest.ExtractEnergyMixed 59: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -258456,7 +258540,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 59: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -59: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +59: [ OK ] EnergyTest.ExtractEnergyMixed (15 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 59: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -258483,7 +258567,7 @@ 59: Energy Average Err.Est. RMSD Tot-Drift 59: ------------------------------------------------------------------------------- 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) +59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (18 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 59: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -258512,7 +258596,7 @@ 59: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 59: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -59: [----------] 5 tests from EnergyTest (8 ms total) +59: [----------] 5 tests from EnergyTest (61 ms total) 59: 59: [----------] 2 tests from ViscosityTest 59: [ RUN ] ViscosityTest.EinsteinViscosity @@ -258538,7 +258622,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosity (33 ms) +59: [ OK ] ViscosityTest.EinsteinViscosity (766 ms) 59: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 59: Opened /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -258562,13 +258646,13 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (30 ms) -59: [----------] 2 tests from ViscosityTest (65 ms total) +59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (343 ms) +59: [----------] 2 tests from ViscosityTest (1110 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 11 tests from 5 test suites ran. (87 ms total) +59: [==========] 11 tests from 5 test suites ran. (1496 ms total) 59: [ PASSED ] 11 tests. -59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.45 sec +59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 4.02 sec test 60 Start 60: ToolUnitTests @@ -258608,7 +258692,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -9439495 +60: Setting the LD random seed to -1273267217 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -258636,7 +258720,7 @@ 60: comm-mode = Linear 60: nstcomm = 100 60: bd-fric = 0 -60: ld-seed = -9439495 +60: ld-seed = -1273267217 60: emtol = 10 60: emstep = 0.01 60: niter = 20 @@ -261537,21 +261621,21 @@ 60: Compressed X: 156 (total 156 atoms) 60: Or. Res. Fit: 156 (total 156 atoms) 60: QMMM : 156 (total 156 atoms) -60: [ OK ] DumpTest.WorksWithTpr (7 ms) +60: [ OK ] DumpTest.WorksWithTpr (124 ms) 60: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -60: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -60: [----------] 2 tests from DumpTest (8 ms total) +60: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +60: [----------] 2 tests from DumpTest (125 ms total) 60: 60: [----------] 3 tests from HelpwritingTest 60: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -60: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) +60: [ OK ] HelpwritingTest.ConvertTprWritesHelp (32 ms) 60: [ RUN ] HelpwritingTest.DumpWritesHelp 60: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 60: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 60: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -60: [----------] 3 tests from HelpwritingTest (1 ms total) +60: [----------] 3 tests from HelpwritingTest (33 ms total) 60: 60: [----------] 7 tests from GmxMakeNdx 60: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -261581,7 +261665,7 @@ 60: 'ri': residue index 60: 60: > -60: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +60: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (42 ms) 60: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 60: Going to read 1 old index file(s) 60: Deducing 22 atoms in the system from indices in the index file @@ -261615,7 +261699,7 @@ 60: Merged two groups with OR: 22 10 -> 22 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +60: [ OK ] GmxMakeNdx.HandlesNoStructureInput (18 ms) 60: [ RUN ] GmxMakeNdx.HandlesNotProtein 60: Going to read 1 old index file(s) 60: Deducing 6 atoms in the system from indices in the index file @@ -261683,7 +261767,7 @@ 60: Removed group 0 'System' 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +60: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (40 ms) 60: [ RUN ] GmxMakeNdx.Splitres 60: 60: Reading structure file @@ -261706,7 +261790,7 @@ 60: Splitting group 1 'Water' into residues 60: 60: > -60: [ OK ] GmxMakeNdx.Splitres (1 ms) +60: [ OK ] GmxMakeNdx.Splitres (2 ms) 60: [ RUN ] GmxMakeNdx.Splitat 60: 60: Reading structure file @@ -261729,8 +261813,8 @@ 60: Splitting group 1 'Water' into atoms 60: 60: > -60: [ OK ] GmxMakeNdx.Splitat (1 ms) -60: [----------] 7 tests from GmxMakeNdx (8 ms total) +60: [ OK ] GmxMakeNdx.Splitat (33 ms) +60: [----------] 7 tests from GmxMakeNdx (139 ms total) 60: 60: [----------] 4 tests from ReportMethodsTest 60: @@ -261763,7 +261847,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -274 +60: Setting the LD random seed to 2141122029 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -261781,7 +261865,7 @@ 60: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 60: [ RUN ] ReportMethodsTest.WritesCorrectInformation 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -60: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +60: [ OK ] ReportMethodsTest.WritesCorrectInformation (1 ms) 60: [ RUN ] ReportMethodsTest.ToolEndToEndTest 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: section: Methods @@ -261795,7 +261879,7 @@ 60: with a cut-off of 1 nm. 60: A single cut-off of 1.1 nm was used for Van der Waals interactions. 60: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -60: [----------] 4 tests from ReportMethodsTest (0 ms total) +60: [----------] 4 tests from ReportMethodsTest (2 ms total) 60: 60: [----------] 4 tests from ConvertTprTest 60: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -261834,7 +261918,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -60: Setting the LD random seed to -23530530 +60: Setting the LD random seed to -1245839393 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -261882,7 +261966,7 @@ 60: Run end step 200000 60: Run end time 200 ps 60: -60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (218 ms) +60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (4402 ms) 60: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -261917,7 +262001,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -60: Setting the LD random seed to -3182737 +60: Setting the LD random seed to -1142689317 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -261947,7 +262031,7 @@ 60: Run end step 100000 60: Run end time 100 ps 60: -60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (216 ms) +60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (1723 ms) 60: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -261983,7 +262067,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -60: Setting the LD random seed to -8597778 +60: Setting the LD random seed to -612680194 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262012,7 +262096,7 @@ 60: Run end step 102 60: Run end time 0.102 ps 60: -60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (217 ms) +60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (4815 ms) 60: [ RUN ] ConvertTprTest.generateVelocitiesTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -262047,7 +262131,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -60: Setting the LD random seed to -139615137 +60: Setting the LD random seed to -1549795714 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262059,8 +262143,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] ConvertTprTest.generateVelocitiesTest (218 ms) -60: [----------] 4 tests from ConvertTprTest (870 ms total) +60: [ OK ] ConvertTprTest.generateVelocitiesTest (2848 ms) +60: [----------] 4 tests from ConvertTprTest (13790 ms total) 60: 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -262077,7 +262161,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (26 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262093,7 +262177,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262124,7 +262208,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (18 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262141,7 +262225,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262155,7 +262239,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (18 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262169,7 +262253,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262185,7 +262269,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (26 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262199,7 +262283,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262216,7 +262300,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (30 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262233,7 +262317,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262247,8 +262331,8 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (7 ms total) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (22 ms) +60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (151 ms total) 60: 60: [----------] 30 tests from Works/TrjconvDumpTest 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -262260,7 +262344,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -262281,7 +262365,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (21 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -262315,7 +262399,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (30 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -262327,7 +262411,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -262340,7 +262424,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (26 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -262353,7 +262437,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -262366,7 +262450,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (22 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -262376,7 +262460,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -262386,7 +262470,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (22 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -262419,7 +262503,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (29 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -262433,7 +262517,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -262462,7 +262546,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (25 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -262477,7 +262561,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -262505,7 +262589,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (21 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -262546,7 +262630,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (24 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -262560,7 +262644,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -262591,7 +262675,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (29 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -262614,12 +262698,12 @@ 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -60: [----------] 30 tests from Works/TrjconvDumpTest (13 ms total) +60: [----------] 30 tests from Works/TrjconvDumpTest (277 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 62 tests from 7 test suites ran. (1339 ms total) +60: [==========] 62 tests from 7 test suites ran. (21636 ms total) 60: [ PASSED ] 62 tests. -60/91 Test #60: ToolUnitTests ................................ Passed 1.70 sec +60/91 Test #60: ToolUnitTests ................................ Passed 24.11 sec test 61 Start 61: FileIOTests @@ -262646,10 +262730,10 @@ 61: 61: [----------] 2 tests from FileMD5Test 61: [ RUN ] FileMD5Test.CanComputeMD5 -61: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +61: [ OK ] FileMD5Test.CanComputeMD5 (29 ms) 61: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 61: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -61: [----------] 2 tests from FileMD5Test (1 ms total) +61: [----------] 2 tests from FileMD5Test (30 ms total) 61: 61: [----------] 4 tests from FileTypeTest 61: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -262675,12 +262759,12 @@ 61: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 61: [ OK ] MrcDensityMap.RoundTripIsIdempotent (0 ms) 61: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent -61: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) +61: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (16 ms) 61: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 61: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 61: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -61: [----------] 4 tests from MrcDensityMap (0 ms total) +61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +61: [----------] 4 tests from MrcDensityMap (18 ms total) 61: 61: [----------] 8 tests from MrcDensityMapHeaderTest 61: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -262765,8 +262849,8 @@ 61: 61: [----------] 1 test from FileIOXdrSerializerTest 61: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect -61: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) -61: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) +61: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (27 ms) +61: [----------] 1 test from FileIOXdrSerializerTest (27 ms total) 61: 61: [----------] 1 test from TngTest 61: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal @@ -262793,7 +262877,7 @@ 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 61: 61: [----------] 360 tests from FileTypeMatch/FileTypeTest 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -263516,23 +263600,23 @@ 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -61: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +61: [----------] 360 tests from FileTypeMatch/FileTypeTest (26 ms total) 61: 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (26 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (27 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 413 tests from 15 test suites ran. (6 ms total) +61: [==========] 413 tests from 15 test suites ran. (134 ms total) 61: [ PASSED ] 413 tests. -61/91 Test #61: FileIOTests .................................. Passed 0.37 sec +61/91 Test #61: FileIOTests .................................. Passed 2.69 sec test 62 Start 62: SelectionUnitTests @@ -263602,7 +263686,7 @@ 62: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 62: [ RUN ] IndexMapTest.HandlesMultipleRequests 62: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -62: [----------] 11 tests from IndexMapTest (1 ms total) +62: [----------] 11 tests from IndexMapTest (15 ms total) 62: 62: [----------] 3 tests from IndexGroupsAndNamesTest 62: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -263615,23 +263699,23 @@ 62: 62: [----------] 15 tests from NeighborhoodSearchTest 62: [ RUN ] NeighborhoodSearchTest.SimpleSearch -62: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearch (99 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (98 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchBox -62: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (65 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (28 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (17 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -62: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 62: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (23 ms) +62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (281 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 62: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -263641,10 +263725,10 @@ 62: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 62: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (15 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 62: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -62: [----------] 15 tests from NeighborhoodSearchTest (57 ms total) +62: [----------] 15 tests from NeighborhoodSearchTest (615 ms total) 62: 62: [----------] 13 tests from PositionCalculationTest 62: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -263658,7 +263742,7 @@ 62: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 62: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 62: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -62: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) +62: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (16 ms) 62: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 62: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 62: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax @@ -263673,13 +263757,13 @@ 62: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 62: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 62: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -62: [----------] 13 tests from PositionCalculationTest (2 ms total) +62: [----------] 13 tests from PositionCalculationTest (20 ms total) 62: 62: [----------] 33 tests from SelectionCollectionTest 62: [ RUN ] SelectionCollectionTest.HandlesNoSelections 62: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -62: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) +62: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (9 ms) 62: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 62: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry @@ -263697,7 +263781,7 @@ 62: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 62: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 -62: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) +62: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (13 ms) 62: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 62: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 @@ -263709,7 +263793,7 @@ 62: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 62: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup -62: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) +62: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (8 ms) 62: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 62: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 @@ -263723,9 +263807,9 @@ 62: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 62: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 62: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 -62: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) +62: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (8 ms) 62: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 -62: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) +62: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (1 ms) 62: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 62: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 @@ -263737,12 +263821,12 @@ 62: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 62: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 62: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection -62: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (0 ms) +62: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (12 ms) 62: [ RUN ] SelectionCollectionTest.CanCopyEmptyCollection 62: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 62: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 62: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -62: [----------] 33 tests from SelectionCollectionTest (7 ms total) +62: [----------] 33 tests from SelectionCollectionTest (66 ms total) 62: 62: [----------] 14 tests from SelectionCollectionInteractiveTest 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -263754,7 +263838,7 @@ 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 62: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -62: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) +62: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (9 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 62: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus @@ -263768,12 +263852,12 @@ 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 62: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -62: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) +62: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (9 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 62: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -62: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +62: [----------] 14 tests from SelectionCollectionInteractiveTest (24 ms total) 62: 62: [----------] 70 tests from SelectionCollectionDataTest 62: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -263781,15 +263865,15 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 62: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesResnr -62: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesResnr (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -62: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesResIndex (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 62: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 62: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -62: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (13 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 62: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesChain @@ -263797,57 +263881,57 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesMass 62: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesCharge -62: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesCharge (13 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 62: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 62: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -62: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (16 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBeta -62: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBeta (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesResname 62: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -62: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -62: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 62: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -62: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (14 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -62: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -62: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -62: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -62: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (21 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -62: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (15 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -62: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (14 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -62: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (19 ms) 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (2 ms) 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) +62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (18 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -62: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -62: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (13 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (18 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions @@ -263855,7 +263939,7 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 62: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -62: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (13 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 62: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching @@ -263863,68 +263947,68 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 62: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -62: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -62: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 62: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -62: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (13 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 62: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 62: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions -62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (13 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic -62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -62: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -62: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (18 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -62: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -62: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (18 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -62: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (14 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (17 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -62: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 -62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (17 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (15 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (3 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (2 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -62: [----------] 70 tests from SelectionCollectionDataTest (37 ms total) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (19 ms) +62: [----------] 70 tests from SelectionCollectionDataTest (517 ms total) 62: 62: [----------] 17 tests from SelectionOptionTest 62: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 62: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired -62: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) +62: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (5 ms) 62: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired -62: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) +62: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (1 ms) 62: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 62: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 62: [ RUN ] SelectionOptionTest.ChecksEmptySelections @@ -263934,7 +264018,7 @@ 62: [ RUN ] SelectionOptionTest.HandlesTooManySelections 62: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesTooFewSelections -62: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) +62: [ OK ] SelectionOptionTest.HandlesTooFewSelections (4 ms) 62: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 62: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesAdjuster @@ -263953,11 +264037,11 @@ 62: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 62: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -62: [----------] 17 tests from SelectionOptionTest (2 ms total) +62: [----------] 17 tests from SelectionOptionTest (16 ms total) 62: 62: [----------] 9 tests from SelectionFileOptionTest 62: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile -62: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) +62: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (9 ms) 62: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 62: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 62: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile @@ -263971,15 +264055,15 @@ 62: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 62: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 62: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile -62: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) +62: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (1 ms) 62: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 62: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -62: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +62: [----------] 9 tests from SelectionFileOptionTest (14 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 201 tests from 11 test suites ran. (115 ms total) +62: [==========] 201 tests from 11 test suites ran. (1292 ms total) 62: [ PASSED ] 201 tests. -62/91 Test #62: SelectionUnitTests ........................... Passed 0.48 sec +62/91 Test #62: SelectionUnitTests ........................... Passed 3.67 sec test 63 Start 63: MdrunOutputTests @@ -263990,8 +264074,8 @@ 63: [----------] Global test environment set-up. 63: [----------] 1 test from MdrunTest 63: [ RUN ] MdrunTest.WritesHelp -63: [ OK ] MdrunTest.WritesHelp (15 ms) -63: [----------] 1 test from MdrunTest (15 ms total) +63: [ OK ] MdrunTest.WritesHelp (321 ms) +63: [----------] 1 test from MdrunTest (321 ms total) 63: 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -264011,7 +264095,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264024,7 +264108,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -86252130 +63: Setting the LD random seed to -1753153 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264044,10 +264128,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 15 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.3 +63: Time: 0.880 0.441 199.8 63: (ns/day) (hour/ns) -63: Performance: 18.750 1.280 +63: Performance: 0.392 61.188 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264062,7 +264149,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (14 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (647 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -264080,7 +264167,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264093,7 +264180,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -339826436 +63: Setting the LD random seed to -590356 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264114,9 +264201,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.080 0.040 198.8 63: (ns/day) (hour/ns) -63: Performance: 25.579 0.938 +63: Performance: 4.319 5.557 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264131,7 +264218,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (10 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (131 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -264149,7 +264236,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264162,7 +264249,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -872415240 +63: Setting the LD random seed to -1109536262 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264183,9 +264270,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 199.0 +63: Time: 0.114 0.057 199.2 63: (ns/day) (hour/ns) -63: Performance: 31.633 0.759 +63: Performance: 3.017 7.954 63: Reading frame 0 time 0.000 63: # Atoms 3 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264200,8 +264287,8 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (9 ms) -63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (33 ms total) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (72 ms) +63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (850 ms total) 63: 63: [----------] 2 tests from Argon12/OutputFiles 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -264223,7 +264310,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264253,10 +264340,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.1 +63: Time: 0.130 0.065 199.2 63: (ns/day) (hour/ns) -63: Performance: 218.616 0.110 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (10 ms) +63: Performance: 22.581 1.063 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (166 ms) 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -264276,7 +264363,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264306,11 +264393,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.3 +63: Time: 0.132 0.066 199.7 63: (ns/day) (hour/ns) -63: Performance: 197.208 0.122 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (11 ms) -63: [----------] 2 tests from Argon12/OutputFiles (21 ms total) +63: Performance: 22.182 1.082 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (199 ms) +63: [----------] 2 tests from Argon12/OutputFiles (365 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/Trajectories 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -264323,7 +264410,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -264337,7 +264424,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -1107558402 +63: Setting the LD random seed to 2013134525 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264358,10 +264445,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.3 +63: Time: 0.181 0.091 199.6 63: (ns/day) (hour/ns) -63: Performance: 64.357 0.373 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (14 ms) +63: Performance: 6.663 3.602 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (150 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -264372,7 +264459,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -264386,7 +264473,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -1008757091 +63: Setting the LD random seed to 1710226425 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264407,10 +264494,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 199.0 +63: Time: 0.309 0.155 199.8 63: (ns/day) (hour/ns) -63: Performance: 95.750 0.251 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (11 ms) +63: Performance: 3.905 6.145 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (211 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -264421,7 +264508,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -264435,7 +264522,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -10666636 +63: Setting the LD random seed to 410729438 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264456,11 +264543,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.8 +63: Time: 0.131 0.066 199.6 63: (ns/day) (hour/ns) -63: Performance: 107.007 0.224 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (10 ms) -63: [----------] 3 tests from MdrunCanWrite/Trajectories (35 ms total) +63: Performance: 9.203 2.608 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (196 ms) +63: [----------] 3 tests from MdrunCanWrite/Trajectories (558 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -264473,7 +264560,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -264487,7 +264574,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -8390741 +63: Setting the LD random seed to -294221217 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264508,10 +264595,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 198.8 +63: Time: 0.116 0.058 199.5 63: (ns/day) (hour/ns) -63: Performance: 48.028 0.500 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (10 ms) +63: Performance: 4.471 5.368 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (241 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 63: 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -264530,7 +264617,7 @@ 63: There was 1 NOTE 63: 63: There was 1 WARNING -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -264544,7 +264631,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1744831525 +63: Setting the LD random seed to 696147967 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264565,10 +264652,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 198.6 +63: Time: 0.105 0.053 199.3 63: (ns/day) (hour/ns) -63: Performance: 52.849 0.454 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (9 ms) +63: Performance: 4.928 4.870 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (148 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -264579,7 +264666,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -264593,7 +264680,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -294912005 +63: Setting the LD random seed to 2146303902 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264614,16 +264701,16 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 198.4 +63: Time: 0.103 0.051 199.4 63: (ns/day) (hour/ns) -63: Performance: 59.149 0.406 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (8 ms) -63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (28 ms total) +63: Performance: 5.036 4.766 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (115 ms) +63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (506 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (190 ms total) +63: [==========] 12 tests from 5 test suites ran. (3725 ms total) 63: [ PASSED ] 12 tests. -63/91 Test #63: MdrunOutputTests ............................. Passed 0.55 sec +63/91 Test #63: MdrunOutputTests ............................. Passed 5.96 sec test 64 Start 64: MdrunModulesTests @@ -264636,7 +264723,7 @@ 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -264661,18 +264748,18 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1234157557 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1069279201 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (95 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -264697,20 +264784,20 @@ 64: Maximum force = 7.3954834e+03 on atom 2 64: Norm of force = 2.7825089e+03 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1119244434 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 805305332 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (790 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps 64: @@ -264737,20 +264824,20 @@ 64: Maximum force = 7.4724790e+03 on atom 2 64: Norm of force = 2.7758003e+03 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1878584727 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 200980475 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (160 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -264775,18 +264862,18 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1376561667 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -77332613 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (20 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -264811,14 +264898,14 @@ 64: Maximum force = 6.7827656e+03 on atom 2 64: Norm of force = 1.9608866e+03 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -67110402 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1884454913 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (26 ms) 64: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 64: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 64: [ RUN ] DensityFittingTest.CheckpointWorks @@ -264835,7 +264922,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -264848,7 +264935,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'Argon' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -316215301 +64: Setting the LD random seed to -924507 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -264867,10 +264954,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.008 199.2 +64: Time: 0.102 0.051 199.3 64: (ns/day) (hour/ns) -64: Performance: 34.497 0.696 -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Performance: 5.051 4.751 +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 64: Can not increase nstlist because an NVE ensemble is used @@ -264889,12 +264976,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 198.7 +64: Time: 0.112 0.056 199.2 64: (ns/day) (hour/ns) -64: Performance: 91.268 0.263 +64: Performance: 7.689 3.121 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (17 ms) -64: [----------] 9 tests from DensityFittingTest (41 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (175 ms) +64: [----------] 9 tests from DensityFittingTest (1270 ms total) 64: 64: [----------] 4 tests from MimicTest 64: [ RUN ] MimicTest.OneQuantumMol @@ -264919,7 +265006,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -264935,15 +265022,12 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 186.8 +64: Time: 0.049 0.025 199.3 64: (ns/day) (hour/ns) -64: Performance: 301.990 0.079 +64: Performance: 3.526 6.806 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -8388617 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -12993793 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -264952,7 +265036,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.OneQuantumMol (4 ms) +64: [ OK ] MimicTest.OneQuantumMol (185 ms) 64: [ RUN ] MimicTest.AllQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -264975,7 +265059,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -264991,15 +265075,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 30 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 186.3 +64: Time: 0.184 0.092 199.6 64: (ns/day) (hour/ns) -64: Performance: 321.551 0.075 +64: Performance: 0.939 25.566 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4361 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -570441781 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265008,7 +265092,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.AllQuantumMol (4 ms) +64: [ OK ] MimicTest.AllQuantumMol (224 ms) 64: [ RUN ] MimicTest.TwoQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -265031,7 +265115,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265047,15 +265131,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.9 +64: Time: 0.002 0.001 178.0 64: (ns/day) (hour/ns) -64: Performance: 515.488 0.047 +64: Performance: 78.405 0.306 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -637580482 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16959754 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265064,7 +265148,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.TwoQuantumMol (3 ms) +64: [ OK ] MimicTest.TwoQuantumMol (148 ms) 64: [ RUN ] MimicTest.BondCuts 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -265087,7 +265171,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265103,15 +265187,15 @@ 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 11 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 190.3 +64: Time: 0.003 0.001 191.2 64: (ns/day) (hour/ns) -64: Performance: 208.869 0.115 +64: Performance: 63.288 0.379 64: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -143035138 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -6029314 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -265128,8 +265212,8 @@ 64: Note that mdrun will redetermine rlist based on the actual pair-list setup 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.BondCuts (9 ms) -64: [----------] 4 tests from MimicTest (22 ms total) +64: [ OK ] MimicTest.BondCuts (236 ms) +64: [----------] 4 tests from MimicTest (794 ms total) 64: 64: [----------] 2 tests from WithIntegrator/ImdTest 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -265151,7 +265235,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 64: @@ -265168,11 +265252,11 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 57489. +64: IMD: Listening for IMD connection on port 48427. 64: IMD: -imdwait not set, starting simulation. 64: starting mdrun 'Glycine' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to 1560177901 +64: Setting the LD random seed to -537582609 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -265193,10 +265277,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.013 0.007 198.1 +64: Time: 0.074 0.037 199.4 64: (ns/day) (hour/ns) -64: Performance: 79.707 0.301 -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (60 ms) +64: Performance: 14.046 1.709 +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (1145 ms) 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -265215,7 +265299,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -265230,7 +265314,7 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 37053. +64: IMD: Listening for IMD connection on port 47131. 64: IMD: -imdwait not set, starting simulation. 64: 64: Steepest Descents: @@ -265246,7 +265330,7 @@ 64: Potential Energy = 1.1977064e+03 64: Maximum force = 1.7794877e+04 on atom 9 64: Norm of force = 7.8732901e+03 -64: Setting the LD random seed to -278924577 +64: Setting the LD random seed to -897588004 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -265255,13 +265339,13 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (55 ms) -64: [----------] 2 tests from WithIntegrator/ImdTest (116 ms total) +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (660 ms) +64: [----------] 2 tests from WithIntegrator/ImdTest (1806 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 15 tests from 3 test suites ran. (222 ms total) +64: [==========] 15 tests from 3 test suites ran. (4805 ms total) 64: [ PASSED ] 15 tests. -64/91 Test #64: MdrunModulesTests ............................ Passed 0.58 sec +64/91 Test #64: MdrunModulesTests ............................ Passed 6.73 sec test 65 Start 65: MdrunIOTests @@ -265292,7 +265376,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -562039240 +65: Setting the LD random seed to 2004811207 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265309,7 +265393,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +65: [ OK ] GromppTest.EmptyMdpFileWorks (46 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -265337,7 +265421,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -1795342627 +65: Setting the LD random seed to -1661569026 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265354,7 +265438,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorks (63 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -265388,7 +265472,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -8259 +65: Setting the LD random seed to -1731609 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265405,7 +265489,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (42 ms) 65: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 65: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 65: [ RUN ] GromppTest.HandlesMaxwarn @@ -265431,7 +265515,7 @@ 65: There were 2 NOTEs 65: 65: There was 1 WARNING -65: Setting the LD random seed to 2136927998 +65: Setting the LD random seed to -1208561795 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265448,9 +265532,9 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +65: [ OK ] GromppTest.HandlesMaxwarn (40 ms) 65: [ RUN ] GromppTest.MaxwarnShouldBePositive -65: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +65: [ OK ] GromppTest.MaxwarnShouldBePositive (26 ms) 65: [ RUN ] GromppTest.ValidTransformationCoord 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -265479,7 +265563,7 @@ 65: 2 3 2 0.613 nm 0.000 nm 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -343933954 +65: Setting the LD random seed to -157852679 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265496,7 +265580,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +65: [ OK ] GromppTest.ValidTransformationCoord (68 ms) 65: [ RUN ] GromppTest.InvalidTransformationCoord 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -265522,7 +265606,7 @@ 65: 1 3 5 65: 2 3 2 0.613 nm 0.000 nm 65: 1 3 5 -65: 2 3 2 Setting the LD random seed to -303562769 +65: 2 3 2 Setting the LD random seed to -68916489 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265537,10 +265621,10 @@ 65: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 65: 65: Note that mdrun will redetermine rlist based on the actual pair-list setup -65: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +65: [ OK ] GromppTest.InvalidTransformationCoord (72 ms) 65: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 65: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -65: [----------] 9 tests from GromppTest (18 ms total) +65: [----------] 9 tests from GromppTest (361 ms total) 65: 65: [----------] 6 tests from MdrunTerminationTest 65: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -265554,7 +265638,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265568,7 +265652,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to 2075123365 +65: Setting the LD random seed to -302400697 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265589,12 +265673,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 198.9 +65: Time: 0.144 0.072 199.5 65: (ns/day) (hour/ns) -65: Performance: 34.877 0.688 +65: Performance: 3.589 6.687 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265629,10 +265713,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.007 0.004 198.5 +65: Time: 0.838 0.419 199.9 65: (ns/day) (hour/ns) -65: Performance: 72.074 0.333 -65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (18 ms) +65: Performance: 0.618 38.826 +65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (645 ms) 65: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -265644,7 +265728,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 1, rlist from 1.032 to 1 65: @@ -265659,8 +265743,8 @@ 65: starting mdrun 'spc2' 65: 100 steps, 0.1 ps. 65: -65: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -65: Setting the LD random seed to -72352273 +65: Step 1: Run time exceeded 0.000 hours, will terminate the run within 200 steps +65: Setting the LD random seed to -549508098 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265680,16 +265764,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in pair search, +65: NOTE: 30 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 198.9 +65: Time: 0.968 0.484 199.9 65: (ns/day) (hour/ns) -65: Performance: 1188.697 0.020 +65: Performance: 18.021 1.332 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 102 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265724,10 +265808,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.003 197.9 +65: Time: 0.072 0.036 199.2 65: (ns/day) (hour/ns) -65: Performance: 99.475 0.241 -65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (16 ms) +65: Performance: 7.124 3.369 +65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (760 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -265739,7 +265823,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265753,7 +265837,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to 1609367537 +65: Setting the LD random seed to -1880105041 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265774,12 +265858,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.010 0.005 198.3 +65: Time: 0.064 0.032 198.8 65: (ns/day) (hour/ns) -65: Performance: 52.703 0.455 +65: Performance: 8.011 2.996 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265813,13 +265897,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 24 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 199.4 +65: Time: 0.200 0.100 199.8 65: (ns/day) (hour/ns) -65: Performance: 46.621 0.515 +65: Performance: 2.588 9.273 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 6 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265854,12 +265941,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.010 0.005 199.3 +65: Time: 0.217 0.108 199.7 65: (ns/day) (hour/ns) -65: Performance: 50.952 0.471 +65: Performance: 2.391 10.039 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 8 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265893,11 +265980,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 39 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.009 0.005 199.3 +65: Time: 1.014 0.507 199.9 65: (ns/day) (hour/ns) -65: Performance: 56.202 0.427 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 0.511 46.983 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265912,14 +266002,14 @@ 65: starting mdrun 'spc2' 65: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 65: -65: NOTE: 19 % of the run time was spent in pair search, +65: NOTE: 15 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.000 0.000 166.1 +65: Time: 0.001 0.001 170.9 65: (ns/day) (hour/ns) -65: Performance: 608.033 0.039 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (34 ms) +65: Performance: 138.475 0.173 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (1334 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -265931,7 +266021,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -265945,7 +266035,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1245860001 +65: Setting the LD random seed to -4539689 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265966,12 +266056,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.008 0.004 198.0 +65: Time: 0.126 0.063 199.3 65: (ns/day) (hour/ns) -65: Performance: 61.439 0.391 +65: Performance: 4.087 5.872 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266006,10 +266096,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.009 0.005 198.1 +65: Time: 0.323 0.162 199.7 65: (ns/day) (hour/ns) -65: Performance: 95.602 0.251 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (15 ms) +65: Performance: 2.671 8.986 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (323 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266021,7 +266111,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266035,7 +266125,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -33624593 +65: Setting the LD random seed to -302257169 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266055,10 +266145,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 14 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.008 0.004 197.9 +65: Time: 0.521 0.260 199.9 65: (ns/day) (hour/ns) -65: Performance: 62.352 0.385 +65: Performance: 0.995 24.116 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 4 65: Input file: @@ -266078,7 +266171,7 @@ 65: Run end step 4 65: Run end time 0.004 ps 65: -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (662 ms) 65: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266090,7 +266183,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266104,7 +266197,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -136844305 +65: Setting the LD random seed to -117440641 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266125,12 +266218,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.009 0.005 198.2 +65: Time: 0.100 0.050 199.2 65: (ns/day) (hour/ns) -65: Performance: 54.629 0.439 +65: Performance: 5.172 4.640 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266165,11 +266258,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.010 0.005 199.2 +65: Time: 0.086 0.043 199.2 65: (ns/day) (hour/ns) -65: Performance: 53.550 0.448 -65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (16 ms) -65: [----------] 6 tests from MdrunTerminationTest (112 ms total) +65: Performance: 5.999 4.001 +65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (471 ms) +65: [----------] 6 tests from MdrunTerminationTest (4198 ms total) 65: 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -266199,7 +266292,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266231,13 +266324,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.7 +65: Time: 0.413 0.207 199.8 65: (ns/day) (hour/ns) -65: Performance: 210.230 0.114 +65: Performance: 7.099 3.381 65: trr version: GMX_trn_file (single precision) 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (11 ms) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (365 ms) 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -266265,7 +266358,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266297,13 +266390,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.5 +65: Time: 0.130 0.081 160.2 65: (ns/day) (hour/ns) -65: Performance: 179.630 0.134 +65: Performance: 18.067 1.328 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (12 ms) -65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (24 ms total) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (156 ms) +65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (522 ms total) 65: 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -266343,7 +266436,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266386,10 +266479,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.8 +65: Time: 3.120 1.560 200.0 65: (ns/day) (hour/ns) -65: Performance: 209.651 0.114 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 0.942 25.490 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266406,10 +266499,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 1.070 0.535 199.9 65: (ns/day) (hour/ns) -65: Performance: 110.253 0.218 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 1.453 16.515 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266426,13 +266519,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 198.9 +65: Time: 0.746 0.373 199.9 65: (ns/day) (hour/ns) -65: Performance: 130.763 0.184 +65: Performance: 2.084 11.515 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (2850 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -266470,7 +266563,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266513,10 +266606,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.2 +65: Time: 0.054 0.027 198.9 65: (ns/day) (hour/ns) -65: Performance: 212.061 0.113 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 54.536 0.440 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266533,10 +266626,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 199.2 +65: Time: 0.477 0.239 199.8 65: (ns/day) (hour/ns) -65: Performance: 104.952 0.229 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.257 7.369 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266553,13 +266646,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.1 +65: Time: 0.350 0.175 199.8 65: (ns/day) (hour/ns) -65: Performance: 120.595 0.199 +65: Performance: 4.440 5.405 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (579 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -266597,7 +266690,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266640,10 +266733,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.5 +65: Time: 0.105 0.052 199.5 65: (ns/day) (hour/ns) -65: Performance: 207.358 0.116 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 28.040 0.856 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266659,11 +266752,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 38 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.5 +65: Time: 0.172 0.086 199.6 65: (ns/day) (hour/ns) -65: Performance: 113.270 0.212 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.029 2.658 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266679,14 +266775,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 47 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.3 +65: Time: 0.511 0.256 199.8 65: (ns/day) (hour/ns) -65: Performance: 112.025 0.214 +65: Performance: 3.042 7.890 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (568 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -266724,7 +266823,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266767,10 +266866,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.5 +65: Time: 0.269 0.135 199.8 65: (ns/day) (hour/ns) -65: Performance: 226.701 0.106 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.895 2.203 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266787,10 +266886,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.5 +65: Time: 0.179 0.090 199.6 65: (ns/day) (hour/ns) -65: Performance: 122.318 0.196 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.675 2.767 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266807,13 +266906,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 199.4 +65: Time: 0.150 0.075 199.4 65: (ns/day) (hour/ns) -65: Performance: 105.934 0.227 +65: Performance: 10.344 2.320 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (586 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -266841,7 +266940,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266883,10 +266982,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 199.1 +65: Time: 0.094 0.047 199.4 65: (ns/day) (hour/ns) -65: Performance: 257.002 0.093 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 31.275 0.767 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266902,10 +267001,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.2 +65: Time: 0.294 0.147 199.7 65: (ns/day) (hour/ns) -65: Performance: 130.564 0.184 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.290 4.537 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266921,13 +267020,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.2 +65: Time: 0.109 0.055 199.3 65: (ns/day) (hour/ns) -65: Performance: 118.415 0.203 +65: Performance: 14.215 1.688 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (26 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (344 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -266955,7 +267054,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -266999,10 +267098,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.2 +65: Time: 0.093 0.047 198.9 65: (ns/day) (hour/ns) -65: Performance: 250.329 0.096 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 31.298 0.767 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -267020,10 +267119,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.2 +65: Time: 0.288 0.144 199.7 65: (ns/day) (hour/ns) -65: Performance: 122.300 0.196 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.394 4.450 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -267040,14 +267139,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 48 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.2 +65: Time: 0.368 0.184 199.9 65: (ns/day) (hour/ns) -65: Performance: 119.215 0.201 +65: Performance: 4.222 5.685 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (27 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (615 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -267075,7 +267177,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267117,10 +267219,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.2 +65: Time: 0.152 0.076 199.8 65: (ns/day) (hour/ns) -65: Performance: 243.165 0.099 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 19.261 1.246 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267136,10 +267238,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.2 +65: Time: 0.261 0.131 199.8 65: (ns/day) (hour/ns) -65: Performance: 122.695 0.196 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.955 4.030 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267155,13 +267257,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.2 +65: Time: 0.047 0.024 199.2 65: (ns/day) (hour/ns) -65: Performance: 126.758 0.189 +65: Performance: 32.961 0.728 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (27 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (511 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -267189,7 +267291,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -267233,10 +267335,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.2 +65: Time: 0.078 0.039 199.4 65: (ns/day) (hour/ns) -65: Performance: 249.781 0.096 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 37.719 0.636 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -267254,10 +267356,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.2 +65: Time: 0.136 0.068 199.6 65: (ns/day) (hour/ns) -65: Performance: 129.255 0.186 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 11.417 2.102 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -267274,14 +267376,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 35 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.3 +65: Time: 0.775 0.388 199.9 65: (ns/day) (hour/ns) -65: Performance: 120.791 0.199 +65: Performance: 2.006 11.962 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (27 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (733 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -267335,7 +267440,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267382,10 +267487,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.1 +65: Time: 0.159 0.080 199.5 65: (ns/day) (hour/ns) -65: Performance: 245.100 0.098 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 18.446 1.301 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267402,10 +267507,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.1 +65: Time: 0.448 0.224 199.8 65: (ns/day) (hour/ns) -65: Performance: 126.739 0.189 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.468 6.920 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267421,14 +267526,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 10 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.1 +65: Time: 0.240 0.120 199.6 65: (ns/day) (hour/ns) -65: Performance: 122.534 0.196 +65: Performance: 6.470 3.709 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (27 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (864 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -267482,7 +267590,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267529,10 +267637,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.1 +65: Time: 7.449 3.725 200.0 65: (ns/day) (hour/ns) -65: Performance: 240.799 0.100 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 0.394 60.868 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267549,10 +267657,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.1 +65: Time: 0.085 0.043 199.0 65: (ns/day) (hour/ns) -65: Performance: 123.513 0.194 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 18.121 1.324 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267569,13 +267677,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.010 199.5 +65: Time: 0.086 0.043 198.8 65: (ns/day) (hour/ns) -65: Performance: 75.287 0.319 +65: Performance: 17.972 1.335 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (31 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (4191 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -267629,7 +267737,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267675,11 +267783,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 45 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.5 +65: Time: 0.664 0.332 199.9 65: (ns/day) (hour/ns) -65: Performance: 223.712 0.107 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.425 5.423 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267695,11 +267806,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 43 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.5 +65: Time: 0.616 0.308 199.9 65: (ns/day) (hour/ns) -65: Performance: 123.066 0.195 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 2.522 9.517 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267715,14 +267829,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 49 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.3 +65: Time: 0.360 0.180 199.8 65: (ns/day) (hour/ns) -65: Performance: 120.984 0.198 +65: Performance: 4.316 5.561 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (28 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (972 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -267776,7 +267893,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267822,11 +267939,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 36 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.012 199.7 +65: Time: 0.182 0.091 199.8 65: (ns/day) (hour/ns) -65: Performance: 118.717 0.202 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.100 1.491 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267842,11 +267962,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 24 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.5 +65: Time: 0.207 0.104 199.5 65: (ns/day) (hour/ns) -65: Performance: 111.875 0.215 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.502 3.199 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267862,14 +267985,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 31 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.3 +65: Time: 0.361 0.181 199.7 65: (ns/day) (hour/ns) -65: Performance: 117.548 0.204 +65: Performance: 4.299 5.582 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (34 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (564 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -267911,7 +268037,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267957,10 +268083,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.2 +65: Time: 0.396 0.198 199.9 65: (ns/day) (hour/ns) -65: Performance: 213.635 0.112 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.408 3.240 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267976,10 +268102,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.168 0.084 199.7 65: (ns/day) (hour/ns) -65: Performance: 111.565 0.215 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.223 2.602 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267995,13 +268121,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.0 +65: Time: 0.152 0.076 199.6 65: (ns/day) (hour/ns) -65: Performance: 131.650 0.182 +65: Performance: 10.224 2.347 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (654 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -268043,7 +268169,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -268091,10 +268217,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.2 +65: Time: 0.130 0.065 199.5 65: (ns/day) (hour/ns) -65: Performance: 231.167 0.104 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 22.549 1.064 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -268112,10 +268238,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.311 0.156 199.8 65: (ns/day) (hour/ns) -65: Performance: 107.541 0.223 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.993 4.807 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -268133,13 +268259,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.0 +65: Time: 0.173 0.086 199.7 65: (ns/day) (hour/ns) -65: Performance: 115.271 0.208 +65: Performance: 8.996 2.668 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (32 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (522 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -268181,7 +268307,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268227,10 +268353,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.9 +65: Time: 0.181 0.091 199.6 65: (ns/day) (hour/ns) -65: Performance: 209.487 0.115 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.198 1.482 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268246,10 +268372,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.3 +65: Time: 0.354 0.177 199.8 65: (ns/day) (hour/ns) -65: Performance: 109.384 0.219 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.394 5.461 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268265,13 +268391,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 199.3 +65: Time: 0.104 0.052 199.5 65: (ns/day) (hour/ns) -65: Performance: 102.228 0.235 +65: Performance: 14.899 1.611 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (33 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (463 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -268313,7 +268439,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -268361,10 +268487,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 198.7 +65: Time: 0.097 0.049 199.6 65: (ns/day) (hour/ns) -65: Performance: 246.020 0.098 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 30.137 0.796 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -268382,10 +268508,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.2 +65: Time: 0.167 0.083 199.6 65: (ns/day) (hour/ns) -65: Performance: 111.775 0.215 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.317 2.576 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -268403,13 +268529,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.2 +65: Time: 0.136 0.068 199.5 65: (ns/day) (hour/ns) -65: Performance: 118.565 0.202 +65: Performance: 11.390 2.107 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (30 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (446 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -268487,7 +268613,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268556,10 +268682,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 199.1 +65: Time: 0.245 0.122 199.7 65: (ns/day) (hour/ns) -65: Performance: 156.412 0.153 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 11.992 2.001 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268578,10 +268704,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 198.9 +65: Time: 0.118 0.059 199.5 65: (ns/day) (hour/ns) -65: Performance: 102.808 0.233 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.145 1.826 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268599,14 +268725,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 34 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.8 +65: Time: 0.119 0.060 199.3 65: (ns/day) (hour/ns) -65: Performance: 110.055 0.218 +65: Performance: 13.068 1.836 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (49 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (543 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -268684,7 +268813,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268752,11 +268881,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 31 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.008 199.0 +65: Time: 0.183 0.092 199.7 65: (ns/day) (hour/ns) -65: Performance: 176.319 0.136 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.007 1.499 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268775,10 +268907,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.0 +65: Time: 0.119 0.060 199.5 65: (ns/day) (hour/ns) -65: Performance: 97.758 0.246 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.026 1.842 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268797,13 +268929,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.8 +65: Time: 0.139 0.069 199.4 65: (ns/day) (hour/ns) -65: Performance: 113.412 0.212 +65: Performance: 11.194 2.144 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (47 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (384 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -268881,7 +269013,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268950,10 +269082,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.0 +65: Time: 0.350 0.175 199.8 65: (ns/day) (hour/ns) -65: Performance: 181.050 0.133 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.396 2.859 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268972,10 +269104,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.8 +65: Time: 0.152 0.076 199.6 65: (ns/day) (hour/ns) -65: Performance: 109.241 0.220 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.207 2.351 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -268994,13 +269126,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 198.8 +65: Time: 0.121 0.060 199.5 65: (ns/day) (hour/ns) -65: Performance: 116.270 0.206 +65: Performance: 12.860 1.866 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (46 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (532 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -269078,7 +269210,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269147,10 +269279,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.0 +65: Time: 0.093 0.047 199.1 65: (ns/day) (hour/ns) -65: Performance: 180.731 0.133 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 31.362 0.765 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269169,10 +269301,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.9 +65: Time: 0.165 0.083 199.5 65: (ns/day) (hour/ns) -65: Performance: 109.648 0.219 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.403 2.552 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269191,13 +269323,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 198.7 +65: Time: 0.086 0.043 199.3 65: (ns/day) (hour/ns) -65: Performance: 124.694 0.192 +65: Performance: 18.055 1.329 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (43 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (290 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -269263,7 +269395,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -269331,10 +269463,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.2 +65: Time: 0.182 0.091 199.7 65: (ns/day) (hour/ns) -65: Performance: 165.857 0.145 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.133 1.488 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -269352,10 +269484,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.0 +65: Time: 0.390 0.195 199.7 65: (ns/day) (hour/ns) -65: Performance: 112.815 0.213 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.984 6.024 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -269373,13 +269505,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.2 +65: Time: 0.151 0.076 199.6 65: (ns/day) (hour/ns) -65: Performance: 91.040 0.264 +65: Performance: 10.249 2.342 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (70 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (730 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -269445,7 +269577,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -269515,10 +269647,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 199.2 +65: Time: 0.228 0.114 199.6 65: (ns/day) (hour/ns) -65: Performance: 149.460 0.161 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 12.849 1.868 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -269538,10 +269670,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 199.0 +65: Time: 0.266 0.133 199.6 65: (ns/day) (hour/ns) -65: Performance: 106.452 0.225 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.839 4.110 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -269561,13 +269693,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.008 199.2 +65: Time: 0.193 0.097 199.7 65: (ns/day) (hour/ns) -65: Performance: 92.580 0.259 +65: Performance: 8.051 2.981 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (147 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (1078 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -269633,7 +269765,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -269701,10 +269833,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.1 +65: Time: 0.304 0.152 199.7 65: (ns/day) (hour/ns) -65: Performance: 172.045 0.139 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.636 2.491 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -269722,10 +269854,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.1 +65: Time: 0.199 0.100 199.5 65: (ns/day) (hour/ns) -65: Performance: 98.657 0.243 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.799 3.077 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -269743,13 +269875,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 199.0 +65: Time: 0.153 0.077 199.2 65: (ns/day) (hour/ns) -65: Performance: 102.158 0.235 +65: Performance: 10.147 2.365 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (65 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (1208 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -269815,7 +269947,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -269885,10 +270017,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.2 +65: Time: 0.253 0.128 198.3 65: (ns/day) (hour/ns) -65: Performance: 169.522 0.142 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 11.513 2.085 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -269908,10 +270040,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 199.1 +65: Time: 0.334 0.167 199.7 65: (ns/day) (hour/ns) -65: Performance: 100.663 0.238 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.647 5.164 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -269931,14 +270063,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.1 +65: Time: 0.111 0.056 199.1 65: (ns/day) (hour/ns) -65: Performance: 95.572 0.251 +65: Performance: 13.949 1.721 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (85 ms) -65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1030 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (839 ms) +65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (21092 ms total) 65: 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -269994,7 +270126,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270053,10 +270185,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 199.0 +65: Time: 0.154 0.078 199.1 65: (ns/day) (hour/ns) -65: Performance: 148.316 0.162 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 18.939 1.267 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270072,11 +270204,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 17 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 198.4 +65: Time: 0.381 0.191 199.3 65: (ns/day) (hour/ns) -65: Performance: 73.995 0.324 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.073 5.893 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270093,13 +270228,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 198.9 +65: Time: 0.419 0.210 199.5 65: (ns/day) (hour/ns) -65: Performance: 86.445 0.278 +65: Performance: 3.704 6.480 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (49 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (748 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -270153,7 +270288,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270212,10 +270347,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.0 +65: Time: 0.220 0.110 199.4 65: (ns/day) (hour/ns) -65: Performance: 159.094 0.151 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.301 1.804 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270232,10 +270367,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.008 198.3 +65: Time: 0.428 0.214 199.5 65: (ns/day) (hour/ns) -65: Performance: 92.333 0.260 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.625 6.620 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270252,13 +270387,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 198.7 +65: Time: 0.222 0.111 199.7 65: (ns/day) (hour/ns) -65: Performance: 86.226 0.278 +65: Performance: 6.987 3.435 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (639 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -270312,7 +270447,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270371,10 +270506,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.012 199.7 +65: Time: 0.225 0.113 199.7 65: (ns/day) (hour/ns) -65: Performance: 118.862 0.202 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.027 1.842 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270390,11 +270525,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 40 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.6 +65: Time: 0.418 0.209 199.8 65: (ns/day) (hour/ns) -65: Performance: 71.940 0.334 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.718 6.455 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270411,13 +270549,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 199.2 +65: Time: 0.628 0.314 199.8 65: (ns/day) (hour/ns) -65: Performance: 73.493 0.327 +65: Performance: 2.474 9.700 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (53 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (1109 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -270471,7 +270609,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270529,11 +270667,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 19 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 199.6 +65: Time: 0.603 0.302 199.9 65: (ns/day) (hour/ns) -65: Performance: 139.778 0.172 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.869 4.929 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270550,10 +270691,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.012 199.7 +65: Time: 0.272 0.136 199.8 65: (ns/day) (hour/ns) -65: Performance: 63.725 0.377 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.711 4.203 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270569,14 +270710,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 35 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 198.9 +65: Time: 0.345 0.173 199.7 65: (ns/day) (hour/ns) -65: Performance: 68.195 0.352 +65: Performance: 4.497 5.337 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (53 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (1056 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -270618,7 +270762,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270676,10 +270820,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 199.2 +65: Time: 0.171 0.086 199.3 65: (ns/day) (hour/ns) -65: Performance: 137.624 0.174 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 17.093 1.404 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270695,10 +270839,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 198.6 +65: Time: 0.262 0.131 199.3 65: (ns/day) (hour/ns) -65: Performance: 77.056 0.311 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.921 4.053 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270714,13 +270858,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 199.0 +65: Time: 0.150 0.075 199.4 65: (ns/day) (hour/ns) -65: Performance: 81.869 0.293 +65: Performance: 10.345 2.320 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (65 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (912 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -270762,7 +270906,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -270822,10 +270966,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.014 199.3 +65: Time: 0.254 0.128 199.4 65: (ns/day) (hour/ns) -65: Performance: 107.511 0.223 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 11.519 2.084 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -270843,10 +270987,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.010 198.6 +65: Time: 0.152 0.077 197.8 65: (ns/day) (hour/ns) -65: Performance: 75.094 0.320 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.093 2.378 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -270864,13 +271008,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 199.2 +65: Time: 0.312 0.156 199.6 65: (ns/day) (hour/ns) -65: Performance: 73.257 0.328 +65: Performance: 4.973 4.826 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (141 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1085 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -270912,7 +271056,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270970,10 +271114,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.010 198.4 +65: Time: 0.532 0.267 199.7 65: (ns/day) (hour/ns) -65: Performance: 151.843 0.158 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 5.511 4.355 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270989,10 +271133,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 198.6 +65: Time: 0.187 0.094 199.0 65: (ns/day) (hour/ns) -65: Performance: 82.407 0.291 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.255 2.907 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271008,13 +271152,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 197.9 +65: Time: 0.102 0.051 199.0 65: (ns/day) (hour/ns) -65: Performance: 83.589 0.287 +65: Performance: 15.219 1.577 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (59 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (807 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -271056,7 +271200,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -271116,10 +271260,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.010 199.1 +65: Time: 0.212 0.107 199.3 65: (ns/day) (hour/ns) -65: Performance: 152.482 0.157 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.778 1.742 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -271137,10 +271281,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 198.5 +65: Time: 0.138 0.070 197.6 65: (ns/day) (hour/ns) -65: Performance: 86.505 0.277 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 11.098 2.162 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -271158,14 +271302,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 198.7 +65: Time: 0.309 0.155 199.5 65: (ns/day) (hour/ns) -65: Performance: 82.162 0.292 +65: Performance: 5.017 4.784 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (63 ms) -65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (533 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (536 ms) +65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (6896 ms total) 65: 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -271195,7 +271339,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271237,10 +271381,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 199.2 +65: Time: 0.320 0.160 199.8 65: (ns/day) (hour/ns) -65: Performance: 143.146 0.168 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.176 2.616 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271256,10 +271400,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.3 +65: Time: 0.112 0.056 199.2 65: (ns/day) (hour/ns) -65: Performance: 90.214 0.266 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.777 1.742 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271275,13 +271419,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 198.9 +65: Time: 0.161 0.081 199.5 65: (ns/day) (hour/ns) -65: Performance: 121.975 0.197 +65: Performance: 9.620 2.495 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (478 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -271309,7 +271453,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271353,10 +271497,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.7 +65: Time: 0.152 0.076 199.3 65: (ns/day) (hour/ns) -65: Performance: 206.884 0.116 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 19.230 1.248 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271374,10 +271518,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 198.9 +65: Time: 0.099 0.050 199.0 65: (ns/day) (hour/ns) -65: Performance: 136.236 0.176 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 15.558 1.543 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271395,13 +271539,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.118 0.059 199.3 65: (ns/day) (hour/ns) -65: Performance: 110.104 0.218 +65: Performance: 13.081 1.835 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (278 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -271439,7 +271583,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271481,10 +271625,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 198.5 +65: Time: 0.096 0.048 199.3 65: (ns/day) (hour/ns) -65: Performance: 247.911 0.097 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 30.378 0.790 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271500,10 +271644,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 198.6 +65: Time: 0.177 0.089 199.2 65: (ns/day) (hour/ns) -65: Performance: 120.027 0.200 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.756 2.741 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271519,13 +271663,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 198.4 +65: Time: 0.138 0.069 199.1 65: (ns/day) (hour/ns) -65: Performance: 120.957 0.198 +65: Performance: 11.239 2.135 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (446 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -271563,7 +271707,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271607,10 +271751,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 198.9 +65: Time: 0.128 0.064 199.4 65: (ns/day) (hour/ns) -65: Performance: 197.398 0.122 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 22.870 1.049 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271628,10 +271772,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.0 +65: Time: 0.094 0.047 199.0 65: (ns/day) (hour/ns) -65: Performance: 117.675 0.204 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.427 1.461 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271649,13 +271793,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.0 +65: Time: 0.094 0.047 199.1 65: (ns/day) (hour/ns) -65: Performance: 122.355 0.196 +65: Performance: 16.546 1.450 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (347 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -271683,7 +271827,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271724,11 +271868,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 20 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.012 199.7 +65: Time: 0.161 0.081 199.8 65: (ns/day) (hour/ns) -65: Performance: 121.520 0.197 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 18.193 1.319 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271744,10 +271891,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 199.5 +65: Time: 0.315 0.158 199.8 65: (ns/day) (hour/ns) -65: Performance: 106.082 0.226 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.927 4.871 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271762,14 +271909,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 11 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.3 +65: Time: 0.198 0.099 199.5 65: (ns/day) (hour/ns) -65: Performance: 89.675 0.268 +65: Performance: 7.839 3.061 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (38 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (517 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -271797,7 +271947,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271841,10 +271991,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.6 +65: Time: 0.272 0.136 199.8 65: (ns/day) (hour/ns) -65: Performance: 172.074 0.139 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.803 2.222 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271862,10 +272012,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 199.5 +65: Time: 0.144 0.072 199.4 65: (ns/day) (hour/ns) -65: Performance: 104.398 0.230 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.736 2.235 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -271883,13 +272033,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.4 +65: Time: 0.110 0.055 198.8 65: (ns/day) (hour/ns) -65: Performance: 87.206 0.275 +65: Performance: 14.025 1.711 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (34 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (367 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -271917,7 +272067,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271958,11 +272108,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 19 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 199.6 +65: Time: 0.381 0.191 199.9 65: (ns/day) (hour/ns) -65: Performance: 158.126 0.152 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.702 3.116 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271978,10 +272131,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.6 +65: Time: 0.136 0.068 199.6 65: (ns/day) (hour/ns) -65: Performance: 86.730 0.277 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 11.373 2.110 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271996,14 +272149,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 24 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.008 199.0 +65: Time: 0.561 0.281 199.9 65: (ns/day) (hour/ns) -65: Performance: 91.920 0.261 +65: Performance: 2.771 8.660 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (37 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (711 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -272031,7 +272187,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272075,10 +272231,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 199.6 +65: Time: 0.120 0.060 199.6 65: (ns/day) (hour/ns) -65: Performance: 143.126 0.168 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 24.328 0.987 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272096,10 +272252,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.5 +65: Time: 0.144 0.072 199.7 65: (ns/day) (hour/ns) -65: Performance: 90.979 0.264 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.807 2.221 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272117,14 +272273,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.1 +65: Time: 0.132 0.066 199.5 65: (ns/day) (hour/ns) -65: Performance: 98.740 0.243 +65: Performance: 11.784 2.037 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms) -65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (273 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (308 ms) +65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (3454 ms total) 65: 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -272164,7 +272320,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272207,10 +272363,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.2 +65: Time: 0.152 0.076 199.1 65: (ns/day) (hour/ns) -65: Performance: 185.969 0.129 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 19.238 1.248 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272227,10 +272383,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 198.9 +65: Time: 0.071 0.036 199.1 65: (ns/day) (hour/ns) -65: Performance: 138.964 0.173 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 21.686 1.107 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272247,13 +272403,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.152 0.076 199.3 65: (ns/day) (hour/ns) -65: Performance: 113.054 0.212 +65: Performance: 10.181 2.357 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (402 ms) 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -272291,7 +272447,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272333,11 +272489,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 22 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.6 +65: Time: 0.188 0.094 199.4 65: (ns/day) (hour/ns) -65: Performance: 166.175 0.144 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 15.583 1.540 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272353,11 +272512,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 16 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.6 +65: Time: 0.398 0.199 199.8 65: (ns/day) (hour/ns) -65: Performance: 87.360 0.275 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.909 6.140 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272374,14 +272536,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.4 +65: Time: 1.946 0.973 199.9 65: (ns/day) (hour/ns) -65: Performance: 91.276 0.263 +65: Performance: 0.799 30.035 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms) -65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (65 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1503 ms) +65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (1906 ms total) 65: 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -272411,7 +272573,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272453,10 +272615,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 199.4 +65: Time: 0.134 0.067 199.4 65: (ns/day) (hour/ns) -65: Performance: 145.682 0.165 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 21.833 1.099 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272472,10 +272634,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.066 0.033 199.3 65: (ns/day) (hour/ns) -65: Performance: 108.384 0.221 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 23.417 1.025 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272491,13 +272653,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.0 +65: Time: 0.285 0.143 199.7 65: (ns/day) (hour/ns) -65: Performance: 131.793 0.182 +65: Performance: 5.439 4.413 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (402 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -272525,7 +272687,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272567,10 +272729,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 199.2 +65: Time: 0.443 0.222 199.3 65: (ns/day) (hour/ns) -65: Performance: 189.062 0.127 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 6.611 3.631 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272586,10 +272748,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 199.0 +65: Time: 0.104 0.052 198.9 65: (ns/day) (hour/ns) -65: Performance: 122.968 0.195 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 14.837 1.618 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272605,13 +272767,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 199.1 +65: Time: 0.094 0.047 199.3 65: (ns/day) (hour/ns) -65: Performance: 118.303 0.203 +65: Performance: 16.520 1.453 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (497 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -272649,7 +272811,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272691,10 +272853,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.089 0.045 198.8 65: (ns/day) (hour/ns) -65: Performance: 216.154 0.111 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 32.951 0.728 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272710,10 +272872,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 198.6 +65: Time: 0.220 0.110 199.6 65: (ns/day) (hour/ns) -65: Performance: 113.254 0.212 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.041 3.409 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272729,13 +272891,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.007 199.2 +65: Time: 0.176 0.088 199.4 65: (ns/day) (hour/ns) -65: Performance: 105.084 0.228 +65: Performance: 8.833 2.717 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (30 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (402 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -272773,7 +272935,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272815,10 +272977,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 199.0 +65: Time: 0.182 0.091 199.7 65: (ns/day) (hour/ns) -65: Performance: 246.947 0.097 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.076 1.493 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272834,10 +272996,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.146 0.073 199.5 65: (ns/day) (hour/ns) -65: Performance: 111.565 0.215 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.624 2.259 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272853,13 +273015,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 198.9 +65: Time: 0.076 0.038 198.5 65: (ns/day) (hour/ns) -65: Performance: 134.945 0.178 +65: Performance: 20.204 1.188 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (27 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (339 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -272887,7 +273049,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272929,10 +273091,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.6 +65: Time: 0.104 0.052 199.6 65: (ns/day) (hour/ns) -65: Performance: 162.897 0.147 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 28.204 0.851 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272948,10 +273110,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 199.5 +65: Time: 0.115 0.057 199.6 65: (ns/day) (hour/ns) -65: Performance: 96.634 0.248 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 13.549 1.771 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272967,13 +273129,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.008 199.3 +65: Time: 0.104 0.052 199.1 65: (ns/day) (hour/ns) -65: Performance: 92.117 0.261 +65: Performance: 14.931 1.607 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (34 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (340 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -273001,7 +273163,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273043,10 +273205,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.6 +65: Time: 0.191 0.096 199.7 65: (ns/day) (hour/ns) -65: Performance: 159.539 0.150 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 15.367 1.562 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273062,10 +273224,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 199.6 +65: Time: 0.185 0.092 199.6 65: (ns/day) (hour/ns) -65: Performance: 82.003 0.293 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.409 2.854 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273080,14 +273242,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 49 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.3 +65: Time: 0.625 0.313 199.8 65: (ns/day) (hour/ns) -65: Performance: 90.763 0.264 +65: Performance: 2.487 9.649 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (36 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (849 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -273117,7 +273282,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273158,11 +273323,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 48 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.6 +65: Time: 0.351 0.175 199.8 65: (ns/day) (hour/ns) -65: Performance: 162.733 0.147 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.373 2.866 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273177,11 +273345,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 24 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.5 +65: Time: 0.202 0.101 199.8 65: (ns/day) (hour/ns) -65: Performance: 88.690 0.271 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.693 3.120 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273196,15 +273367,18 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 13 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.2 +65: Time: 0.177 0.089 199.5 65: (ns/day) (hour/ns) -65: Performance: 88.134 0.272 +65: Performance: 8.756 2.741 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms) -65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (228 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (574 ms) +65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (3407 ms total) 65: 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 65: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -273234,7 +273408,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273275,11 +273449,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 28 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 199.5 +65: Time: 0.593 0.297 199.9 65: (ns/day) (hour/ns) -65: Performance: 167.608 0.143 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.950 4.849 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273295,10 +273472,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 199.4 +65: Time: 0.149 0.075 199.1 65: (ns/day) (hour/ns) -65: Performance: 100.555 0.239 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 10.359 2.317 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273314,14 +273491,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.2 +65: Time: 0.450 0.226 199.4 65: (ns/day) (hour/ns) -65: Performance: 84.530 0.284 +65: Performance: 3.444 6.969 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms) -65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (36 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (812 ms) +65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (812 ms total) 65: 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -273375,7 +273552,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273422,10 +273599,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 198.8 +65: Time: 0.349 0.175 199.7 65: (ns/day) (hour/ns) -65: Performance: 137.492 0.175 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 8.393 2.859 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273442,10 +273619,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.009 198.6 +65: Time: 0.500 0.250 199.7 65: (ns/day) (hour/ns) -65: Performance: 88.277 0.272 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.106 7.728 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273462,13 +273639,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 198.9 +65: Time: 0.718 0.359 199.8 65: (ns/day) (hour/ns) -65: Performance: 73.488 0.327 +65: Performance: 2.164 11.093 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1191 ms) 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -273520,7 +273697,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273566,11 +273743,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 35 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 199.6 +65: Time: 0.848 0.424 199.9 65: (ns/day) (hour/ns) -65: Performance: 128.148 0.187 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.463 6.931 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273586,11 +273766,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 35 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.6 +65: Time: 0.486 0.243 199.8 65: (ns/day) (hour/ns) -65: Performance: 71.210 0.337 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.194 7.513 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273606,19 +273789,22 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 33 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.4 +65: Time: 0.336 0.168 199.6 65: (ns/day) (hour/ns) -65: Performance: 70.167 0.342 +65: Performance: 4.623 5.191 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (44 ms) -65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (86 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1205 ms) +65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (2396 ms total) 65: 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -65: Setting the AWH bias MC random seed to -889731329 +65: Setting the AWH bias MC random seed to -436735241 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273649,7 +273835,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to -1611533457 +65: Setting the AWH bias MC random seed to 1870624255 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273680,7 +273866,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273730,10 +273916,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 199.2 +65: Time: 0.375 0.188 199.6 65: (ns/day) (hour/ns) -65: Performance: 95.947 0.250 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.807 3.074 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273749,10 +273935,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 198.9 +65: Time: 0.169 0.085 199.2 65: (ns/day) (hour/ns) -65: Performance: 68.044 0.353 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.171 2.617 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273768,15 +273954,15 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.013 199.0 +65: Time: 0.192 0.096 199.3 65: (ns/day) (hour/ns) -65: Performance: 61.007 0.393 +65: Performance: 8.077 2.971 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (991 ms) 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -65: Setting the AWH bias MC random seed to 2130304747 +65: Setting the AWH bias MC random seed to -1073760516 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273807,7 +273993,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to -119038769 +65: Setting the AWH bias MC random seed to -866353210 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273838,7 +274024,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273888,10 +274074,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.014 199.0 +65: Time: 0.414 0.208 199.4 65: (ns/day) (hour/ns) -65: Performance: 108.265 0.222 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 7.076 3.392 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273907,10 +274093,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.012 198.9 +65: Time: 0.326 0.163 199.6 65: (ns/day) (hour/ns) -65: Performance: 62.745 0.382 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.768 5.034 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273926,14 +274112,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 198.9 +65: Time: 0.191 0.096 199.4 65: (ns/day) (hour/ns) -65: Performance: 68.434 0.351 +65: Performance: 8.136 2.950 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (66 ms) -65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (136 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (921 ms) +65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1921 ms total) 65: 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 65: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -273969,7 +274155,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274027,10 +274213,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.012 199.6 +65: Time: 0.747 0.374 199.9 65: (ns/day) (hour/ns) -65: Performance: 125.780 0.191 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.928 6.109 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274046,10 +274232,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.6 +65: Time: 0.524 0.274 190.8 65: (ns/day) (hour/ns) -65: Performance: 69.923 0.343 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 2.834 8.469 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274065,14 +274251,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 198.6 +65: Time: 0.329 0.165 199.4 65: (ns/day) (hour/ns) -65: Performance: 68.709 0.349 +65: Performance: 4.716 5.089 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (65 ms) -65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (65 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1545 ms) +65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (1545 ms total) 65: 65: [----------] 3 tests from Checking/InitialConstraintsTest 65: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -274091,7 +274277,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274104,7 +274290,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to 1333393325 +65: Setting the LD random seed to 2012475311 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274129,11 +274315,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.009 0.004 198.4 +65: Time: 0.221 0.111 199.4 65: (ns/day) (hour/ns) -65: Performance: 38.860 0.618 +65: Performance: 1.559 15.390 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (8 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (214 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/1 65: Number of degrees of freedom in T-Coupling group rest is 11.00 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -274150,7 +274336,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274163,7 +274349,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -1359761419 +65: Setting the LD random seed to -35726235 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274188,11 +274374,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.008 0.004 199.0 +65: Time: 0.151 0.076 199.5 65: (ns/day) (hour/ns) -65: Performance: 43.753 0.549 +65: Performance: 2.286 10.501 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (7 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (172 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -274215,7 +274401,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274228,7 +274414,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -152600619 +65: Setting the LD random seed to -1376780809 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274253,17 +274439,17 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.008 0.004 198.4 +65: Time: 0.083 0.042 198.7 65: (ns/day) (hour/ns) -65: Performance: 42.060 0.571 +65: Performance: 4.120 5.825 65: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (7 ms) -65: [----------] 3 tests from Checking/InitialConstraintsTest (24 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (115 ms) +65: [----------] 3 tests from Checking/InitialConstraintsTest (502 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 76 tests from 13 test suites ran. (2821 ms total) +65: [==========] 76 tests from 13 test suites ran. (53981 ms total) 65: [ PASSED ] 76 tests. -65/91 Test #65: MdrunIOTests ................................. Passed 3.18 sec +65/91 Test #65: MdrunIOTests ................................. Passed 56.25 sec test 66 Start 66: MdrunTestsOneRank @@ -274274,7 +274460,7 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from CompelTest 66: [ RUN ] CompelTest.SwapCanRun -66: Setting the LD random seed to -557977681 +66: Setting the LD random seed to -81987618 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -274309,9 +274495,9 @@ 66: Solvent group 'SOL' contains 11931 atoms. 66: Swap group 'NA+' contains 19 atoms. 66: Swap group 'CL-' contains 19 atoms. -66: Number of degrees of freedom in T-Coupling group System is 27869.00 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +66: Number of degrees of freedom in T-Coupling group System is 27869.00 66: 66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 66: @@ -274334,7 +274520,7 @@ 66: There were 2 NOTEs 66: 66: This run will generate roughly 1 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints 66: @@ -274355,14 +274541,14 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 36 % of the run time was spent in pair search, +66: NOTE: 38 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.278 0.139 199.9 +66: Time: 0.756 0.378 199.9 66: (ns/day) (hour/ns) -66: Performance: 9.312 2.577 -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Performance: 3.425 7.007 +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 66: @@ -274385,29 +274571,31 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 22 % of the run time was spent in pair search, +66: NOTE: 28 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.201 0.101 199.9 +66: Time: 0.652 0.326 199.9 66: (ns/day) (hour/ns) -66: Performance: 12.884 1.863 -66: [ OK ] CompelTest.SwapCanRun (570 ms) -66: [----------] 1 test from CompelTest (570 ms total) +66: Performance: 3.973 6.040 +66: [ OK ] CompelTest.SwapCanRun (3077 ms) +66: [----------] 1 test from CompelTest (3077 ms total) 66: 66: [----------] 6 tests from BondedInteractionsTest 66: [ RUN ] BondedInteractionsTest.NormalBondWorks +66: Setting the LD random seed to -1719731239 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -562430977 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'butane' 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -274416,8 +274604,6 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: @@ -274427,7 +274613,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274439,27 +274625,19 @@ 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 -66: -66: NOTE: 12 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) +66: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalBondWorks (29 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks +66: Last frame 0 time 0.000 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.7 +66: Time: 0.012 0.006 196.7 66: (ns/day) (hour/ns) -66: Performance: 381.461 0.063 -66: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks +66: Performance: 14.369 1.670 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -603981185 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -274477,10 +274655,15 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Setting the LD random seed to 2103045613 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274492,27 +274675,25 @@ 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 +66: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedBondWorks (29 ms) +66: [ RUN ] BondedInteractionsTest.NormalAngleWorks +66: Setting the LD random seed to -51470353 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: Last frame 0 time 0.000 66: -66: NOTE: 11 % of the run time was spent in pair search, +66: NOTE: 14 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.5 +66: Time: 0.003 0.001 190.5 66: (ns/day) (hour/ns) -66: Performance: 391.771 0.061 -66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) -66: [ RUN ] BondedInteractionsTest.NormalAngleWorks +66: Performance: 60.732 0.395 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -5217 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -274530,42 +274711,44 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process 66: 66: Non-default thread affinity set, disabling internal thread affinity 66: +66: Excluding 3 bonded neighbours molecule type 'butane' +66: +66: This run will generate roughly 0 Mb of data +66: 66: Using 2 OpenMP threads 66: 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 +66: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalAngleWorks (31 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks +66: Setting the LD random seed to -79806513 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' +66: Last frame 0 time 0.000 66: -66: NOTE: 11 % of the run time was spent in pair search, +66: NOTE: 18 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.3 +66: Time: 0.002 0.001 191.0 66: (ns/day) (hour/ns) -66: Performance: 398.667 0.060 -66: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks +66: Performance: 104.404 0.230 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -480314372 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -274583,10 +274766,8 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274595,31 +274776,35 @@ 66: 66: Using 2 OpenMP threads 66: +66: +66: This run will generate roughly 0 Mb of data 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 +66: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedAngleWorks (28 ms) +66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +66: Setting the LD random seed to 970714991 +66: Last frame 0 time 0.000 66: -66: NOTE: 11 % of the run time was spent in pair search, +66: NOTE: 12 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 184.8 +66: Time: 0.003 0.002 192.3 66: (ns/day) (hour/ns) -66: Performance: 399.546 0.060 -66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) -66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +66: Performance: 57.549 0.417 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1749549057 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'butane' 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -274628,8 +274813,6 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: @@ -274639,7 +274822,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274651,27 +274834,29 @@ 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 +66: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalDihedralWorks (30 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +66: Setting the LD random seed to -75530247 +66: +66: Generated 3 of the 3 non-bonded parameter combinations 66: -66: NOTE: 11 % of the run time was spent in pair search, +66: Excluding 3 bonded neighbours molecule type 'butane' +66: +66: This run will generate roughly 0 Mb of data +66: Last frame 0 time 0.000 +66: +66: NOTE: 16 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.2 +66: Time: 0.003 0.002 190.6 66: (ns/day) (hour/ns) -66: Performance: 393.472 0.061 -66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +66: Performance: 57.042 0.421 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -146866193 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -274689,10 +274874,8 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274704,19 +274887,19 @@ 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 +66: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (29 ms) +66: [----------] 6 tests from BondedInteractionsTest (179 ms total) 66: -66: NOTE: 12 % of the run time was spent in pair search, +66: [----------] 2 tests from BoxDeformationTest +66: Last frame 0 time 0.000 +66: +66: NOTE: 27 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.1 +66: Time: 0.003 0.002 194.7 66: (ns/day) (hour/ns) -66: Performance: 404.000 0.059 -66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -66: [----------] 6 tests from BondedInteractionsTest (28 ms total) -66: -66: [----------] 2 tests from BoxDeformationTest +66: Performance: 55.907 0.429 66: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: @@ -274732,22 +274915,22 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -134513411 +66: Number of degrees of freedom in T-Coupling group rest is 33.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: +66: There were 3 NOTEs +66: Setting the LD random seed to -35234819 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: -66: Setting gen_seed to -1082327057 +66: Setting gen_seed to -1610612750 66: 66: Velocities were taken from a Maxwell distribution at 0 K -66: Number of degrees of freedom in T-Coupling group rest is 33.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: -66: There were 3 NOTEs 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274758,19 +274941,18 @@ 66: 66: starting mdrun 'Argon' 66: 0 steps, 0.0 ps. +66: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (39 ms) +66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 66: -66: NOTE: 17 % of the run time was spent in pair search, +66: NOTE: 13 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 150.2 +66: Time: 0.003 0.001 187.6 66: (ns/day) (hour/ns) -66: Performance: 1036.875 0.023 +66: Performance: 117.069 0.205 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) -66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances -66: Setting the LD random seed to 1845426151 -66: +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 @@ -274779,6 +274961,7 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (10) 66: +66: Setting the LD random seed to -2106115 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -274786,8 +274969,6 @@ 66: Generated 330891 of the 330891 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' -66: Number of degrees of freedom in T-Coupling group rest is 1293.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 66: Calculating fourier grid dimensions for X Y Z @@ -274796,9 +274977,11 @@ 66: Estimate for the relative computational load of the PME mesh part: 0.20 66: 66: This run will generate roughly 0 Mb of data +66: Number of degrees of freedom in T-Coupling group rest is 1293.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274811,46 +274994,40 @@ 66: 20 steps, 0.0 ps. 66: 66: Writing final coordinates. +66: [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1875 ms) +66: [----------] 2 tests from BoxDeformationTest (1914 ms total) +66: +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.058 0.029 199.4 +66: Time: 0.245 0.123 199.7 66: (ns/day) (hour/ns) -66: Performance: 125.424 0.191 +66: Performance: 29.542 0.812 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (239 ms) -66: [----------] 2 tests from BoxDeformationTest (243 ms total) -66: -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest -66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 2110128095 +66: Setting the LD random seed to 2142617525 66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: -66: Generated 2211 of the 2211 1-4 parameter combinations +66: NOTE 2 [file ala.top, line 256]: +66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: -66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 66: -66: turning H bonds into constraints... 66: -66: NOTE 2 [file ala.top, line 256]: -66: For energy conservation with LINCS, lincs_iter should be 2 or larger. +66: Generated 2211 of the 2211 1-4 parameter combinations 66: +66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 66: +66: turning H bonds into constraints... 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -274860,8 +275037,14 @@ 66: 66: There were 3 NOTEs 66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274876,25 +275059,21 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 198.5 +66: Time: 0.112 0.056 199.1 66: (ns/day) (hour/ns) -66: Performance: 45.601 0.526 +66: Performance: 7.677 3.126 +66: Setting the LD random seed to 792723455 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -286261321 -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: -66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -66: -66: turning H bonds into constraints... -66: 66: NOTE 2 [file ala.top, line 256]: 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: @@ -274902,23 +275081,27 @@ 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, 66: for higher performance, increase the cut-off and the PME grid spacing. 66: 66: +66: +66: There were 3 NOTEs +66: +66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +66: +66: turning H bonds into constraints... +66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: 66: Estimate for the relative computational load of the PME mesh part: 0.94 66: 66: This run will generate roughly 0 Mb of data -66: -66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274931,11 +275114,13 @@ 66: 4 steps, 0.0 ps. 66: 66: Writing final coordinates. +66: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1366 ms) +66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.017 0.008 198.3 +66: Time: 0.084 0.042 199.2 66: (ns/day) (hour/ns) -66: Performance: 51.105 0.470 +66: Performance: 10.208 2.351 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -274943,14 +275128,12 @@ 66: 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (353 ms) -66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Setting the LD random seed to -5769991 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -59064449 66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations @@ -274968,12 +275151,6 @@ 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -274981,10 +275158,16 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274999,18 +275182,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 198.5 +66: Time: 0.082 0.041 199.1 66: (ns/day) (hour/ns) -66: Performance: 45.981 0.522 +66: Performance: 10.545 2.276 +66: Setting the LD random seed to -141177229 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 2113404415 -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275018,13 +275201,6 @@ 66: 66: turning H bonds into constraints... 66: -66: NOTE 2 [file ala.top, line 256]: -66: For energy conservation with LINCS, lincs_iter should be 2 or larger. -66: -66: -66: Number of degrees of freedom in T-Coupling group rest is 54.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -275033,6 +275209,13 @@ 66: 66: This run will generate roughly 0 Mb of data 66: +66: NOTE 2 [file ala.top, line 256]: +66: For energy conservation with LINCS, lincs_iter should be 2 or larger. +66: +66: +66: Number of degrees of freedom in T-Coupling group rest is 54.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -275041,7 +275224,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 66: Can not increase nstlist because an NVE ensemble is used @@ -275058,17 +275241,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.007 198.3 +66: Time: 0.076 0.038 198.5 66: (ns/day) (hour/ns) -66: Performance: 58.354 0.411 +66: Performance: 11.235 2.136 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (43 ms) -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (396 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (218 ms) +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1585 ms total) 66: 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -275077,8 +275260,12 @@ 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -34977798 66: Generating 1-4 interactions: fudge = 0.5 +66: Pull group 1 'FirstWaterMolecule' has 3 atoms +66: Pull group 2 'SecondWaterMolecule' has 3 atoms +66: Number of degrees of freedom in T-Coupling group rest is 9.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: Setting the LD random seed to -41944069 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -275087,18 +275274,12 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: turning H bonds into constraints... -66: Pull group 1 'FirstWaterMolecule' has 3 atoms -66: Pull group 2 'SecondWaterMolecule' has 3 atoms -66: Number of degrees of freedom in T-Coupling group rest is 9.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: -66: This run will generate roughly 0 Mb of data 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275107,30 +275288,32 @@ 66: 66: Using 2 OpenMP threads 66: +66: +66: This run will generate roughly 0 Mb of data 66: starting mdrun 'spc2' 66: 4 steps, 0.0 ps. 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.012 198.9 +66: Time: 0.113 0.057 199.4 66: (ns/day) (hour/ns) -66: Performance: 37.043 0.648 -66: -66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: -66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance -66: < 0 -66: -66: Setting the LD random seed to -536937487 +66: Performance: 7.630 3.145 +66: Setting the LD random seed to -269120641 66: 66: Generated 3 of the 3 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: turning H bonds into constraints... +66: +66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: +66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance +66: < 0 +66: +66: Generating 1-4 interactions: fudge = 0.5 66: Pull group 1 'FirstWaterMolecule' has 3 atoms 66: Pull group 2 'SecondWaterMolecule' has 3 atoms 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275142,7 +275325,7 @@ 66: 2 3 5 1.112 nm 1.000 nm 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 66: Can not increase nstlist because an NVE ensemble is used @@ -275159,17 +275342,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.012 198.9 +66: Time: 0.127 0.064 199.4 66: (ns/day) (hour/ns) -66: Performance: 37.530 0.639 +66: Performance: 6.785 3.537 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (34 ms) -66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (34 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (191 ms) +66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (192 ms total) 66: 66: [----------] 12 tests from FreezeWorks/FreezeGroupTest 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -275184,9 +275367,9 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: @@ -275213,24 +275396,24 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275243,13 +275426,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (16 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (143 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.008 198.4 +66: Time: 0.100 0.050 199.3 66: (ns/day) (hour/ns) -66: Performance: 103.398 0.232 +66: Performance: 15.557 1.543 66: 66: 66: @@ -275271,6 +275454,8 @@ 66: 66: turning H bonds into constraints... 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275289,8 +275474,6 @@ 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm @@ -275308,7 +275491,7 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275321,13 +275504,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (18 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (131 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.018 0.009 198.6 +66: Time: 0.114 0.057 199.2 66: (ns/day) (hour/ns) -66: Performance: 84.172 0.285 +66: Performance: 13.613 1.763 66: 66: 66: @@ -275341,14 +275524,24 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275368,26 +275561,16 @@ 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275400,13 +275583,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (131 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.013 0.007 198.1 +66: Time: 0.131 0.066 198.8 66: (ns/day) (hour/ns) -66: Performance: 119.115 0.201 +66: Performance: 11.794 2.035 66: 66: 66: @@ -275420,14 +275603,16 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275447,16 +275632,6 @@ 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275466,7 +275641,15 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275477,15 +275660,15 @@ 66: 66: starting mdrun 'Alanine-dipeptide' 66: 8 steps, 0.0 ps. +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (119 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (17 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.008 198.5 +66: Time: 0.124 0.062 199.5 66: (ns/day) (hour/ns) -66: Performance: 100.891 0.238 +66: Performance: 12.470 1.925 66: 66: 66: @@ -275507,6 +275690,8 @@ 66: 66: turning H bonds into constraints... 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275525,26 +275710,24 @@ 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275555,21 +275738,21 @@ 66: 66: starting mdrun 'Alanine-dipeptide' 66: 8 steps, 0.0 ps. +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (104 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 +66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped +66: Parrinello-Rahman is not implemented in md-vv. +66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.008 198.3 +66: Time: 0.087 0.044 199.2 66: (ns/day) (hour/ns) -66: Performance: 102.389 0.234 +66: Performance: 17.786 1.349 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped -66: Parrinello-Rahman is not implemented in md-vv. -66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -275602,26 +275785,26 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -275635,13 +275818,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (140 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.4 +66: Time: 0.122 0.061 199.5 66: (ns/day) (hour/ns) -66: Performance: 111.645 0.215 +66: Performance: 12.667 1.895 66: 66: 66: @@ -275654,8 +275837,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -275676,16 +275859,6 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275695,7 +275868,17 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -275709,15 +275892,15 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (125 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.013 0.007 198.3 +66: Time: 0.099 0.050 199.4 66: (ns/day) (hour/ns) -66: Performance: 114.607 0.209 +66: Performance: 15.584 1.540 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -275729,13 +275912,23 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... +66: Generating 1-4 interactions: fudge = 0.5 +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -275750,26 +275943,16 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -275785,12 +275968,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.007 198.4 +66: Time: 0.106 0.053 199.5 66: (ns/day) (hour/ns) -66: Performance: 106.172 0.226 +66: Performance: 14.604 1.643 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (130 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -275803,14 +275986,16 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275824,8 +276009,6 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: 66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm @@ -275843,7 +276026,7 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -275857,13 +276040,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (163 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.007 198.5 +66: Time: 0.183 0.092 199.7 66: (ns/day) (hour/ns) -66: Performance: 105.478 0.228 +66: Performance: 8.494 2.826 66: 66: 66: @@ -275876,8 +276059,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -275906,6 +276089,8 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275915,10 +276100,8 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -66: -66: This run will generate roughly 0 Mb of data 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: 66: Using 1 MPI process @@ -275931,13 +276114,30 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (38 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (124 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 +66: Generated 2145 of the 2145 non-bonded parameter combinations +66: +66: Generated 2145 of the 2145 1-4 parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.013 0.007 198.3 +66: Time: 0.105 0.053 199.2 66: (ns/day) (hour/ns) -66: Performance: 118.518 0.203 +66: Performance: 14.686 1.634 66: 66: 66: @@ -275950,15 +276150,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 66: -66: Generated 2145 of the 2145 1-4 parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275972,16 +276165,6 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275991,7 +276174,7 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -276005,17 +276188,17 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (39 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (247 ms) +66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1562 ms total) +66: +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.007 198.4 +66: Time: 0.200 0.100 199.6 66: (ns/day) (hour/ns) -66: Performance: 105.485 0.228 -66: +66: Performance: 7.757 3.094 66: -66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (266 ms total) 66: -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: @@ -276032,27 +276215,27 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 3 of the 3 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: Net Acceleration in X direction, will not be corrected +66: Net Acceleration in Y direction, will not be corrected +66: Net Acceleration in Z direction, will not be corrected +66: +66: There were 3 NOTEs +66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to 2146148351 +66: Setting gen_seed to 2130423101 66: 66: Velocities were taken from a Maxwell distribution at 0 K -66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: Net Acceleration in X direction, will not be corrected -66: Net Acceleration in Y direction, will not be corrected -66: Net Acceleration in Z direction, will not be corrected 66: 66: This run will generate roughly 0 Mb of data -66: -66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -276065,14 +276248,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) -66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.6 +66: Time: 0.128 0.064 199.5 66: (ns/day) (hour/ns) -66: Performance: 226.855 0.106 +66: Performance: 24.186 0.992 66: +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (106 ms) +66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -276088,26 +276271,26 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 3 of the 3 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +66: Net Acceleration in X direction, will not be corrected +66: Net Acceleration in Y direction, will not be corrected +66: Net Acceleration in Z direction, will not be corrected +66: +66: There were 3 NOTEs +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to -609124353 +66: Setting gen_seed to -65873 66: 66: Velocities were taken from a Maxwell distribution at 0 K -66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -66: Net Acceleration in X direction, will not be corrected -66: Net Acceleration in Y direction, will not be corrected -66: Net Acceleration in Z direction, will not be corrected 66: 66: This run will generate roughly 0 Mb of data -66: -66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process @@ -276120,14 +276303,25 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (79 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.008 198.7 +66: Time: 0.104 0.052 199.5 66: (ns/day) (hour/ns) -66: Performance: 199.425 0.120 +66: Performance: 29.923 0.802 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to 2113925007 66: +66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -276143,16 +276337,7 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 3 of the 3 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -990203393 -66: -66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276161,9 +276346,7 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -276176,14 +276359,28 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (76 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 66: +66: NOTE: 10 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.013 0.007 198.5 +66: Time: 0.101 0.051 199.5 66: (ns/day) (hour/ns) -66: Performance: 232.110 0.103 +66: Performance: 30.580 0.785 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to 2139619066 +66: +66: Velocities were taken from a Maxwell distribution at 0 K 66: +66: This run will generate roughly 0 Mb of data 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -276200,25 +276397,14 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generating 1-4 interactions: fudge = 0.5 -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -8930397 -66: -66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process @@ -276231,21 +276417,21 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (10 ms) -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (46 ms total) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (80 ms) +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (343 ms total) 66: 66: [----------] Global test environment tear-down +66: [==========] 28 tests from 7 test suites ran. (11042 ms total) +66: [ PASSED ] 27 tests. +66: [ SKIPPED ] 1 test, listed below: +66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.012 0.006 198.3 +66: Time: 0.083 0.042 199.3 66: (ns/day) (hour/ns) -66: Performance: 261.024 0.092 +66: Performance: 37.444 0.641 66: -66: [==========] 28 tests from 7 test suites ran. (1701 ms total) -66: [ PASSED ] 27 tests. -66: [ SKIPPED ] 1 test, listed below: -66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66/91 Test #66: MdrunTestsOneRank ............................ Passed 2.06 sec +66/91 Test #66: MdrunTestsOneRank ............................ Passed 12.89 sec test 67 Start 67: MdrunTestsTwoRanks @@ -276256,10 +276442,10 @@ 67: [----------] Global test environment set-up. 67: [----------] 1 test from CompelTest 67: [ RUN ] CompelTest.SwapCanRun -67: Setting the LD random seed to 1583738615 +67: Setting the LD random seed to -704645810 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 330891 of the 330891 1-4 parameter combinations 67: @@ -276291,9 +276477,9 @@ 67: Solvent group 'SOL' contains 11931 atoms. 67: Swap group 'NA+' contains 19 atoms. 67: Swap group 'CL-' contains 19 atoms. -67: Number of degrees of freedom in T-Coupling group System is 27869.00 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +67: Number of degrees of freedom in T-Coupling group System is 27869.00 67: 67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 67: @@ -276301,6 +276487,8 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 1 Mb of data +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 67: Removing center of mass motion in the presence of position restraints 67: might cause artifacts. When you are using position restraints to @@ -276313,10 +276501,8 @@ 67: 67: 67: -67: This run will generate roughly 1 Mb of data -67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Update groups can not be used for this system because there are three or more consecutively coupled constraints 67: @@ -276340,20 +276526,20 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.6%. -67: The balanceable part of the MD step is 21%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.3%. +67: Average load imbalance: 19.2%. +67: The balanceable part of the MD step is 10%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.9%. 67: 67: -67: NOTE: 7 % of the run time was spent in domain decomposition, -67: 29 % of the run time was spent in pair search, +67: NOTE: 14 % of the run time was spent in domain decomposition, +67: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.393 0.098 399.6 +67: Time: 2.120 0.530 399.8 67: (ns/day) (hour/ns) -67: Performance: 13.164 1.823 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.444 9.822 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 67: @@ -276375,29 +276561,24 @@ 67: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 67: 67: Writing final coordinates. +67: [ OK ] CompelTest.SwapCanRun (3450 ms) +67: [----------] 1 test from CompelTest (3450 ms total) +67: +67: [----------] 6 tests from BondedInteractionsTest 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.267 0.067 399.4 +67: Time: 0.912 0.228 399.6 67: (ns/day) (hour/ns) -67: Performance: 19.415 1.236 -67: [ OK ] CompelTest.SwapCanRun (502 ms) -67: [----------] 1 test from CompelTest (502 ms total) -67: -67: [----------] 6 tests from BondedInteractionsTest +67: Performance: 5.675 4.229 67: [ RUN ] BondedInteractionsTest.NormalBondWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -8388645 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -276415,10 +276596,15 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Setting the LD random seed to -75505804 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' +67: +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276431,27 +276617,25 @@ 67: 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 +67: [ OK ] BondedInteractionsTest.NormalBondWorks (65 ms) +67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 11 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in domain decomposition, +67: 1 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: +67: NOTE: 45 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 373.2 +67: Time: 0.087 0.026 337.8 67: (ns/day) (hour/ns) -67: Performance: 279.512 0.086 -67: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) -67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks +67: Performance: 3.343 7.179 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 2096888718 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -276470,9 +276654,14 @@ 67: 67: 67: There were 3 NOTEs +67: Setting the LD random seed to 635961086 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276484,28 +276673,30 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedBondWorks (37 ms) +67: [ RUN ] BondedInteractionsTest.NormalAngleWorks +67: Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 13 % of the run time was spent in pair search, +67: NOTE: 49 % of the run time was spent in domain decomposition, +67: 10 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 372.3 +67: Time: 0.007 0.002 387.6 67: (ns/day) (hour/ns) -67: Performance: 288.640 0.083 -67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) -67: [ RUN ] BondedInteractionsTest.NormalAngleWorks +67: Performance: 46.229 0.519 +67: Setting the LD random seed to -97060098 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' +67: +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 1840247759 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -276523,10 +276714,8 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276538,28 +276727,33 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalAngleWorks (24 ms) +67: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks +67: Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, +67: NOTE: 49 % of the run time was spent in domain decomposition, +67: 9 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: +67: NOTE: 13 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 372.3 +67: Time: 0.008 0.002 376.2 67: (ns/day) (hour/ns) -67: Performance: 283.559 0.085 -67: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) -67: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks +67: Performance: 40.681 0.590 +67: Setting the LD random seed to -1663074561 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' +67: +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 1308422111 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -276577,10 +276771,8 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276594,26 +276786,28 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 13 % of the run time was spent in pair search, +67: NOTE: 50 % of the run time was spent in domain decomposition, +67: 11 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 372.0 +67: Time: 0.007 0.002 389.0 67: (ns/day) (hour/ns) -67: Performance: 291.543 0.082 -67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +67: Performance: 49.998 0.480 +67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (23 ms) 67: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +67: Setting the LD random seed to 2126239743 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' +67: +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 2072112591 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -276631,10 +276825,8 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276646,28 +276838,30 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalDihedralWorks (31 ms) +67: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +67: Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 10 % of the run time was spent in pair search, +67: NOTE: 47 % of the run time was spent in domain decomposition, +67: 9 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 374.2 +67: Time: 0.008 0.002 389.3 67: (ns/day) (hour/ns) -67: Performance: 275.475 0.087 -67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) -67: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +67: Performance: 41.317 0.581 +67: Setting the LD random seed to 2059401589 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -1076101633 67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -276686,9 +276880,7 @@ 67: 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276702,19 +276894,30 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 13 % of the run time was spent in domain decomposition, -67: 12 % of the run time was spent in pair search, +67: NOTE: 51 % of the run time was spent in domain decomposition, +67: 10 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 374.9 +67: Time: 0.008 0.002 391.7 67: (ns/day) (hour/ns) -67: Performance: 252.888 0.095 -67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -67: [----------] 6 tests from BondedInteractionsTest (30 ms total) +67: Performance: 43.504 0.552 +67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (37 ms) +67: [----------] 6 tests from BondedInteractionsTest (219 ms total) 67: 67: [----------] 2 tests from BoxDeformationTest 67: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin +67: Setting the LD random seed to 2011622876 +67: +67: Generated 1 of the 1 non-bonded parameter combinations +67: +67: Excluding 1 bonded neighbours molecule type 'Argon' +67: +67: Setting gen_seed to -790679041 +67: +67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -276729,22 +276932,11 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 1339555824 -67: -67: Generated 1 of the 1 non-bonded parameter combinations -67: -67: Excluding 1 bonded neighbours molecule type 'Argon' -67: -67: Setting gen_seed to 2113927931 -67: -67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276755,21 +276947,22 @@ 67: 67: starting mdrun 'Argon' 67: 0 steps, 0.0 ps. +67: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (83 ms) +67: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 67: -67: NOTE: 24 % of the run time was spent in domain decomposition, -67: 15 % of the run time was spent in pair search, +67: NOTE: 7 % of the run time was spent in domain decomposition, +67: 10 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 8 % of the run time was spent communicating energies, +67: NOTE: 64 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 272.5 +67: Time: 0.055 0.028 199.5 67: (ns/day) (hour/ns) -67: Performance: 788.228 0.030 +67: Performance: 6.264 3.831 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) -67: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67191684 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -276779,10 +276972,9 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (10) 67: -67: Setting the LD random seed to -1436309010 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 330891 of the 330891 1-4 parameter combinations 67: @@ -276790,6 +276982,8 @@ 67: Number of degrees of freedom in T-Coupling group rest is 1293.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: There were 2 NOTEs +67: 67: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -276797,9 +276991,7 @@ 67: Estimate for the relative computational load of the PME mesh part: 0.20 67: 67: This run will generate roughly 0 Mb of data -67: -67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276815,28 +277007,28 @@ 67: 67: 67: Dynamic load balancing report: -67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.6%. -67: The balanceable part of the MD step is 55%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.9%. +67: DLB got disabled because it was unsuitable to use. +67: Average load imbalance: 33.2%. +67: The balanceable part of the MD step is 7%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.4%. 67: 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.087 0.022 398.2 +67: Time: 1.852 0.463 399.8 67: (ns/day) (hour/ns) -67: Performance: 166.208 0.144 +67: Performance: 7.833 3.064 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (233 ms) -67: [----------] 2 tests from BoxDeformationTest (238 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2104 ms) +67: [----------] 2 tests from BoxDeformationTest (2188 ms total) 67: 67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 +67: Setting the LD random seed to -713312417 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 1711259391 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations @@ -276854,12 +277046,6 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -276869,8 +277055,14 @@ 67: 67: There were 3 NOTEs 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276884,22 +277076,22 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 41 % of the run time was spent communicating energies, +67: NOTE: 28 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.034 0.009 395.2 +67: Time: 0.623 0.164 380.9 67: (ns/day) (hour/ns) -67: Performance: 49.621 0.484 +67: Performance: 2.640 9.092 +67: Setting the LD random seed to -91259011 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -139796769 -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -276907,6 +277099,14 @@ 67: 67: turning H bonds into constraints... 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 2 [file ala.top, line 256]: 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: @@ -276914,12 +277114,6 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -276928,9 +277122,7 @@ 67: 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276944,35 +277136,35 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 42 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.026 0.007 393.9 +67: Time: 4.031 1.008 399.9 67: (ns/day) (hour/ns) -67: Performance: 64.418 0.373 +67: Performance: 0.429 55.998 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) -67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (350 ms) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (2764 ms) 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 +67: Setting the LD random seed to 997055294 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 1071571967 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -276983,13 +277175,6 @@ 67: 67: turning H bonds into constraints... 67: -67: NOTE 2 [file ala.top, line 256]: -67: For energy conservation with LINCS, lincs_iter should be 2 or larger. -67: -67: -67: Number of degrees of freedom in T-Coupling group rest is 54.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -276998,6 +277183,13 @@ 67: 67: This run will generate roughly 0 Mb of data 67: +67: NOTE 2 [file ala.top, line 256]: +67: For energy conservation with LINCS, lincs_iter should be 2 or larger. +67: +67: +67: Number of degrees of freedom in T-Coupling group rest is 54.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277006,7 +277198,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277019,23 +277211,23 @@ 67: 4 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: Setting the LD random seed to -340070458 67: -67: NOTE: 41 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.032 0.008 394.9 +67: Time: 1.065 0.267 399.7 67: (ns/day) (hour/ns) -67: Performance: 53.693 0.447 +67: Performance: 1.621 14.810 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -1076167177 -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -277043,6 +277235,14 @@ 67: 67: turning H bonds into constraints... 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 2 [file ala.top, line 256]: 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: @@ -277050,23 +277250,15 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, 67: for higher performance, increase the cut-off and the PME grid spacing. 67: 67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: -67: This run will generate roughly 0 Mb of data 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 67: Can not increase nstlist because an NVE ensemble is used @@ -277081,6 +277273,10 @@ 67: 4 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (466 ms) +67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (3231 ms total) +67: +67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -277088,30 +277284,26 @@ 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -67: NOTE: 42 % of the run time was spent communicating energies, +67: NOTE: 40 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.028 0.007 394.1 +67: Time: 0.168 0.042 397.4 67: (ns/day) (hour/ns) -67: Performance: 60.878 0.394 +67: Performance: 10.242 2.343 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (41 ms) -67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (392 ms total) -67: -67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest -67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 1409153978 +67: Setting the LD random seed to -168821057 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 non-bonded parameter combinations @@ -277129,10 +277321,10 @@ 67: 1 3 2 67: 2 3 5 1.112 nm 1.000 nm 67: -67: This run will generate roughly 0 Mb of data -67: 67: There was 1 NOTE -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277146,20 +277338,14 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 47 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.041 0.010 396.1 +67: Time: 0.177 0.044 397.9 67: (ns/day) (hour/ns) -67: Performance: 41.596 0.577 -67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: -67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance -67: < 0 -67: -67: Setting the LD random seed to -33720329 -67: Generating 1-4 interactions: fudge = 0.5 +67: Performance: 9.721 2.469 +67: Setting the LD random seed to -134742035 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -277168,20 +277354,26 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: turning H bonds into constraints... +67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: +67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance +67: < 0 +67: +67: Generating 1-4 interactions: fudge = 0.5 67: Pull group 1 'FirstWaterMolecule' has 3 atoms 67: Pull group 2 'SecondWaterMolecule' has 3 atoms 67: Number of degrees of freedom in T-Coupling group rest is 9.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: +67: This run will generate roughly 0 Mb of data 67: Pull group natoms pbc atom distance at start reference at t=0 67: 1 3 2 67: 2 3 5 1.112 nm 1.000 nm 67: 67: There was 1 NOTE -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. -67: -67: This run will generate roughly 0 Mb of data 67: Can not increase nstlist because an NVE ensemble is used 67: 67: Using 2 MPI processes @@ -277194,28 +277386,28 @@ 67: 4 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: -67: Core t (s) Wall t (s) (%) -67: Time: 0.037 0.009 395.4 -67: (ns/day) (hour/ns) -67: Performance: 46.665 0.514 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: NOTE: 50 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: +67: Core t (s) Wall t (s) (%) +67: Time: 0.285 0.072 396.5 +67: (ns/day) (hour/ns) +67: Performance: 6.015 3.990 +67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (31 ms) -67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (31 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (180 ms) +67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (191 ms total) 67: 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -277229,8 +277421,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277238,6 +277430,8 @@ 67: 67: turning H bonds into constraints... 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -277257,14 +277451,6 @@ 67: determining the Verlet buffer size 67: 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277275,8 +277461,14 @@ 67: 67: There was 1 WARNING 67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277289,28 +277481,38 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (16 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 67: 67: 67: 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 2.4%. -67: The balanceable part of the MD step is 50%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.2%. +67: Average load imbalance: 46.9%. +67: The balanceable part of the MD step is 18%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 8.5%. +67: +67: NOTE: 8.5 % of the available CPU time was lost due to load imbalance +67: in the domain decomposition. +67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +67: You can also consider manually changing the decomposition (option -dd); +67: e.g. by using fewer domains along the box dimension in which there is +67: considerable inhomogeneity in the simulated system. 67: +67: NOTE: 15 % of the run time was spent in domain decomposition, +67: 0 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: NOTE: 16 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.027 0.007 395.0 +67: Time: 0.299 0.075 398.5 67: (ns/day) (hour/ns) -67: Performance: 112.541 0.213 +67: Performance: 10.358 2.317 67: 67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (181 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277330,6 +277532,16 @@ 67: 67: turning H bonds into constraints... 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -277348,16 +277560,6 @@ 67: determining the Verlet buffer size 67: 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277367,7 +277569,7 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277380,28 +277582,28 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (88 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 67: 67: 67: 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 3.0%. -67: The balanceable part of the MD step is 48%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.5%. +67: Average load imbalance: 1.5%. +67: The balanceable part of the MD step is 29%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.4%. 67: 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.027 0.007 395.2 +67: Time: 0.157 0.039 397.0 67: (ns/day) (hour/ns) -67: Performance: 112.698 0.213 +67: Performance: 19.702 1.218 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277412,15 +277614,25 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +67: Generating 1-4 interactions: fudge = 0.5 67: 67: turning H bonds into constraints... 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -277440,16 +277652,6 @@ 67: determining the Verlet buffer size 67: 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277459,7 +277661,7 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277474,25 +277676,25 @@ 67: Writing final coordinates. 67: 67: +67: +67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.2%. -67: The balanceable part of the MD step is 51%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.6%. +67: Average load imbalance: 3.3%. +67: The balanceable part of the MD step is 20%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.7%. 67: 67: 67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.028 0.007 395.2 +67: Time: 0.157 0.040 397.8 67: (ns/day) (hour/ns) -67: Performance: 107.830 0.223 -67: -67: +67: Performance: 19.667 1.220 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (75 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -277504,8 +277706,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277551,7 +277753,7 @@ 67: There was 1 WARNING 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277568,23 +277770,29 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 2.1%. -67: The balanceable part of the MD step is 53%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.1%. +67: Average load imbalance: 63.6%. +67: The balanceable part of the MD step is 46%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 29.0%. +67: +67: NOTE: 29.0 % of the available CPU time was lost due to load imbalance +67: in the domain decomposition. +67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +67: You can also consider manually changing the decomposition (option -dd); +67: e.g. by using fewer domains along the box dimension in which there is +67: considerable inhomogeneity in the simulated system. 67: -67: -67: NOTE: 46 % of the run time was spent communicating energies, +67: NOTE: 32 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.033 0.008 395.1 +67: Time: 0.473 0.119 399.1 67: (ns/day) (hour/ns) -67: Performance: 91.859 0.261 +67: Performance: 6.554 3.662 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (191 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -277596,10 +277804,10 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 67: @@ -277623,8 +277831,6 @@ 67: determining the Verlet buffer size 67: 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277635,6 +277841,8 @@ 67: 67: There was 1 WARNING 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm @@ -277642,7 +277850,7 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277657,25 +277865,25 @@ 67: Writing final coordinates. 67: 67: +67: +67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 2.9%. +67: Average load imbalance: 0.2%. 67: The balanceable part of the MD step is 54%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.6%. +67: Part of the total run time spent waiting due to load imbalance: 0.1%. 67: 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: NOTE: 51 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.007 395.4 +67: Time: 0.373 0.103 361.8 67: (ns/day) (hour/ns) -67: Performance: 107.170 0.224 -67: +67: Performance: 7.551 3.178 67: 67: -67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (147 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -277689,8 +277897,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277730,7 +277938,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -277744,21 +277952,21 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (151 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 33 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.007 395.6 +67: Time: 0.199 0.052 382.8 67: (ns/day) (hour/ns) -67: Performance: 104.969 0.229 -67: +67: Performance: 14.957 1.605 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 -67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277769,9 +277977,9 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generated 2145 of the 2145 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 67: @@ -277792,12 +278000,6 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277808,8 +278010,14 @@ 67: 67: There was 1 WARNING 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -277824,18 +278032,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.007 395.9 +67: Time: 0.260 0.084 309.7 67: (ns/day) (hour/ns) -67: Performance: 104.787 0.229 -67: -67: +67: Performance: 9.279 2.586 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (223 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -277856,6 +278064,16 @@ 67: 67: turning H bonds into constraints... 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -277869,16 +278087,6 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277888,7 +278096,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -277902,21 +278110,21 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (123 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 38 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.028 0.007 395.9 +67: Time: 0.132 0.035 377.5 67: (ns/day) (hour/ns) -67: Performance: 111.479 0.215 +67: Performance: 22.242 1.079 67: 67: 67: -67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 -67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277927,9 +278135,9 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generated 2145 of the 2145 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 67: @@ -277948,14 +278156,6 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277966,8 +278166,16 @@ 67: 67: There was 1 WARNING 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: +67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -277982,18 +278190,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 46 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 18 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.028 0.007 395.5 +67: Time: 0.306 0.077 398.2 67: (ns/day) (hour/ns) -67: Performance: 108.660 0.221 +67: Performance: 10.135 2.368 67: 67: -67: -67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (288 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -278005,10 +278213,10 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 67: @@ -278027,8 +278235,6 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278039,6 +278245,8 @@ 67: 67: There was 1 WARNING 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm @@ -278046,7 +278254,7 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -278061,18 +278269,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 45 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 33 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.027 0.007 394.0 +67: Time: 0.294 0.083 353.6 67: (ns/day) (hour/ns) -67: Performance: 113.042 0.212 -67: +67: Performance: 9.341 2.569 67: 67: -67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (303 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -278084,7 +278292,6 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations @@ -278093,6 +278300,9 @@ 67: 67: turning H bonds into constraints... 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: Generating 1-4 interactions: fudge = 0.5 +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -278106,8 +278316,6 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278125,7 +278333,7 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -278140,19 +278348,19 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 46 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 29 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.030 0.008 395.8 +67: Time: 0.257 0.065 398.8 67: (ns/day) (hour/ns) -67: Performance: 101.990 0.235 -67: -67: +67: Performance: 12.050 1.992 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (40 ms) -67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (268 ms total) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (268 ms) +67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (2046 ms total) 67: 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -278171,27 +278379,27 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: Net Acceleration in X direction, will not be corrected +67: Net Acceleration in Y direction, will not be corrected +67: Net Acceleration in Z direction, will not be corrected +67: +67: There were 3 NOTEs 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' -67: Generating 1-4 interactions: fudge = 0.5 67: -67: Setting gen_seed to 1870609389 +67: Setting gen_seed to 1972894143 67: 67: Velocities were taken from a Maxwell distribution at 0 K -67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Net Acceleration in X direction, will not be corrected -67: Net Acceleration in Y direction, will not be corrected -67: Net Acceleration in Z direction, will not be corrected 67: 67: This run will generate roughly 0 Mb of data -67: -67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278206,24 +278414,35 @@ 67: Writing final coordinates. 67: 67: +67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.5%. -67: The balanceable part of the MD step is 43%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.6%. +67: Average load imbalance: 0.3%. +67: The balanceable part of the MD step is 14%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.0%. 67: 67: -67: NOTE: 47 % of the run time was spent communicating energies, +67: NOTE: 50 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.007 395.8 +67: Time: 2.842 0.711 399.9 67: (ns/day) (hour/ns) -67: Performance: 213.725 0.112 -67: +67: Performance: 2.188 10.969 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (744 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -1514176521 +67: +67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -278240,17 +278459,6 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generating 1-4 interactions: fudge = 0.5 -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -887693378 -67: -67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: Net Acceleration in X direction, will not be corrected @@ -278258,7 +278466,7 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -278273,23 +278481,29 @@ 67: Writing final coordinates. 67: 67: +67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.3%. -67: The balanceable part of the MD step is 44%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.6%. -67: +67: Average load imbalance: 64.4%. +67: The balanceable part of the MD step is 25%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 16.3%. +67: +67: NOTE: 16.3 % of the available CPU time was lost due to load imbalance +67: in the domain decomposition. +67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +67: You can also consider manually changing the decomposition (option -dd); +67: e.g. by using fewer domains along the box dimension in which there is +67: considerable inhomogeneity in the simulated system. 67: -67: NOTE: 46 % of the run time was spent communicating energies, +67: NOTE: 42 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.026 0.007 395.3 +67: Time: 1.899 0.475 399.8 67: (ns/day) (hour/ns) -67: Performance: 236.627 0.101 +67: Performance: 3.274 7.331 67: -67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (547 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -278307,15 +278521,6 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generating 1-4 interactions: fudge = 0.5 -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -1208091653 -67: -67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -278324,9 +278529,18 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -571757070 +67: +67: Velocities were taken from a Maxwell distribution at 0 K 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278339,26 +278553,30 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (112 ms) +67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 67: 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.2%. -67: The balanceable part of the MD step is 48%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.6%. +67: Average load imbalance: 18.5%. +67: The balanceable part of the MD step is 26%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 4.9%. 67: 67: -67: NOTE: 47 % of the run time was spent communicating energies, +67: NOTE: 30 % of the run time was spent in domain decomposition, +67: 1 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 18 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.033 0.008 396.3 +67: Time: 0.287 0.072 399.1 67: (ns/day) (hour/ns) -67: Performance: 188.749 0.127 +67: Performance: 21.649 1.109 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (13 ms) -67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -278374,16 +278592,7 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' 67: Generating 1-4 interactions: fudge = 0.5 -67: -67: Setting gen_seed to -1919014 -67: -67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: Net Acceleration in X direction, will not be corrected @@ -278391,9 +278600,18 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -5799954 +67: +67: Velocities were taken from a Maxwell distribution at 0 K 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -278408,31 +278626,31 @@ 67: Writing final coordinates. 67: 67: +67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.4%. -67: The balanceable part of the MD step is 48%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.7%. +67: Average load imbalance: 0.3%. +67: The balanceable part of the MD step is 29%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.1%. 67: 67: -67: NOTE: 46 % of the run time was spent communicating energies, +67: NOTE: 62 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.027 0.007 395.3 +67: Time: 0.124 0.031 396.9 67: (ns/day) (hour/ns) -67: Performance: 224.985 0.107 -67: +67: Performance: 49.795 0.482 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) -67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (48 ms total) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (63 ms) +67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1469 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 28 tests from 7 test suites ran. (1639 ms total) +67: [==========] 28 tests from 7 test suites ran. (14571 ms total) 67: [ PASSED ] 27 tests. 67: [ SKIPPED ] 1 test, listed below: 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 2.00 sec +67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 16.28 sec test 68 Start 68: MdrunSingleRankAlgorithmsTests @@ -278459,7 +278677,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 68: @@ -278475,7 +278693,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 200 steps, 0.4 ps. -68: Setting the LD random seed to 1538436046 +68: Setting the LD random seed to 536002553 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -278508,11 +278726,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 1.504 0.752 199.9 68: (ns/day) (hour/ns) -68: Performance: 2514.020 0.010 -68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (38 ms) -68: [----------] 1 test from DispersionCorrectionTest (38 ms total) +68: Performance: 46.159 0.520 +68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (1617 ms) +68: [----------] 1 test from DispersionCorrectionTest (1618 ms total) 68: 68: [----------] 1 test from OriresTest 68: [ RUN ] OriresTest.OriresCanRun @@ -278526,7 +278744,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 68: @@ -278540,7 +278758,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 68: 10 steps, 0.0 ps. -68: Setting the LD random seed to -139134981 +68: Setting the LD random seed to 1044309759 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -278567,11 +278785,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.361 0.181 199.7 68: (ns/day) (hour/ns) -68: Performance: 207.402 0.116 -68: [ OK ] OriresTest.OriresCanRun (349 ms) -68: [----------] 1 test from OriresTest (349 ms total) +68: Performance: 10.508 2.284 +68: [ OK ] OriresTest.OriresCanRun (3678 ms) +68: [----------] 1 test from OriresTest (3678 ms total) 68: 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -278591,7 +278809,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -278604,7 +278822,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -1384185876 +68: Setting the LD random seed to -139473300 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -278623,13 +278841,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.1 +68: Time: 0.724 0.362 199.9 68: (ns/day) (hour/ns) -68: Performance: 383.475 0.063 +68: Performance: 12.524 1.916 68: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 68: -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (605 ms) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (4202 ms) 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 68: The supported numbers are > 1. @@ -278661,7 +278879,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -278674,7 +278892,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -269032163 +68: Setting the LD random seed to -572719681 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -278691,18 +278909,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.2 +68: Time: 0.258 0.129 199.8 68: (ns/day) (hour/ns) -68: Performance: 487.942 0.049 +68: Performance: 35.151 0.683 68: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (215 ms) -68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (821 ms total) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (857 ms) +68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (5060 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 3 test suites ran. (1254 ms total) +68: [==========] 5 tests from 3 test suites ran. (11203 ms total) 68: [ PASSED ] 5 tests. -68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 1.62 sec +68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 13.49 sec test 69 Start 69: Minimize1RankTests @@ -278724,8 +278942,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: @@ -278738,8 +278956,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -278749,7 +278965,9 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: +69: This run will generate roughly 0 Mb of data +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -278761,6 +278979,8 @@ 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2270 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -278768,13 +278988,11 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -4.7991062e+01 -69: Maximum force = 1.8629750e+02 on atom 13 -69: Norm of force = 8.7721970e+01 +69: Potential Energy = -4.7991047e+01 +69: Maximum force = 1.8629713e+02 on atom 13 +69: Norm of force = 8.7721867e+01 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (212 ms) -69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 -69: +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278785,22 +279003,22 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -278810,7 +279028,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -278822,7 +279040,7 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 3.02330e+02 on atom 3 +69: F-max = 3.02331e+02 on atom 3 69: F-Norm = 1.18024e+02 69: 69: @@ -278832,11 +279050,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -5.5862370e+01 -69: Maximum force = 4.2727301e+02 on atom 13 -69: Norm of force = 1.8452934e+02 +69: Potential Energy = -5.5862484e+01 +69: Maximum force = 4.2726132e+02 on atom 13 +69: Norm of force = 1.8452547e+02 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (194 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1894 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -278866,8 +279084,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -278877,7 +279093,9 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: +69: This run will generate roughly 0 Mb of data +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -278896,11 +279114,11 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 3.1937723e+02 -69: Maximum force = 9.9988623e+03 on atom 9 -69: Norm of force = 4.6166987e+03 +69: Potential Energy = 3.1937714e+02 +69: Maximum force = 9.9988643e+03 on atom 9 +69: Norm of force = 4.6166996e+03 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (342 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -278925,6 +279143,8 @@ 69: NOTE 3 [file glycine_vacuo.top, line 12]: 69: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 69: +69: +69: This run will generate roughly 0 Mb of data 69: Number of degrees of freedom in T-Coupling group System is 22.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: @@ -278934,8 +279154,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -278945,7 +279163,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -278960,6 +279178,8 @@ 69: F-max = 2.41575e+04 on atom 10 69: F-Norm = 1.18451e+04 69: +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (222 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -278967,13 +279187,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5174380e+02 -69: Maximum force = 7.4208838e+03 on atom 9 -69: Norm of force = 3.5693002e+03 +69: Potential Energy = 1.5174426e+02 +69: Maximum force = 7.4208862e+03 on atom 9 +69: Norm of force = 3.5692992e+03 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (48 ms) -69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 -69: +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278987,18 +279205,18 @@ 69: Generated 2145 of the 2145 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: -69: Generated 2145 of the 2145 1-4 parameter combinations -69: -69: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' -69: -69: turning all bonds into constraints... -69: 69: NOTE 3 [file unknown]: 69: You are using constraints on all bonds, whereas the forcefield has been 69: parametrized only with constraints involving hydrogen atoms. We suggest 69: using constraints = h-bonds instead, this will also improve performance. 69: 69: +69: Generated 2145 of the 2145 1-4 parameter combinations +69: +69: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' +69: +69: turning all bonds into constraints... +69: 69: Cleaning up constraints and constant bonded interactions with virtual sites 69: 69: Removed 18 Angles with virtual sites, 21 left @@ -279015,8 +279233,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279026,8 +279242,10 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +69: +69: This run will generate roughly 0 Mb of data 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: 69: Using 1 MPI process @@ -279040,6 +279258,8 @@ 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (54 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -279047,13 +279267,11 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.5698462e+02 -69: Maximum force = 4.5705045e+02 on atom 17 -69: Norm of force = 1.8327341e+02 +69: Potential Energy = -1.5698431e+02 +69: Maximum force = 4.5699695e+02 on atom 17 +69: Norm of force = 1.8327127e+02 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) -69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 -69: +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279065,7 +279283,6 @@ 69: setting nstcomm equal to nstcalcenergy for less overhead 69: 69: Generated 2145 of the 2145 non-bonded parameter combinations -69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: @@ -279073,6 +279290,17 @@ 69: 69: turning all bonds into constraints... 69: +69: Cleaning up constraints and constant bonded interactions with virtual sites +69: +69: Removed 18 Angles with virtual sites, 21 left +69: +69: Removed 10 Proper Dih.s with virtual sites, 44 left +69: +69: Converted 15 Constraints with virtual sites to connections, 7 left +69: +69: This run will generate roughly 0 Mb of data +69: Generating 1-4 interactions: fudge = 0.5 +69: 69: NOTE 3 [file unknown]: 69: You are using constraints on all bonds, whereas the forcefield has been 69: parametrized only with constraints involving hydrogen atoms. We suggest @@ -279082,14 +279310,6 @@ 69: NOTE 4 [file unknown]: 69: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 69: -69: -69: Cleaning up constraints and constant bonded interactions with virtual sites -69: -69: Removed 18 Angles with virtual sites, 21 left -69: -69: Removed 10 Proper Dih.s with virtual sites, 44 left -69: -69: Converted 15 Constraints with virtual sites to connections, 7 left 69: Number of degrees of freedom in T-Coupling group System is 23.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: @@ -279099,8 +279319,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 6 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279110,7 +279328,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -279124,9 +279342,13 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 1.06799e+03 on atom 28 -69: F-Norm = 4.26916e+02 +69: F-max = 1.06801e+03 on atom 28 +69: F-Norm = 4.26922e+02 +69: +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (37 ms) +69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (4822 ms total) 69: +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -279134,15 +279356,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.6941095e+02 -69: Maximum force = 2.1832568e+02 on atom 17 -69: Norm of force = 7.9213569e+01 +69: Potential Energy = -1.6941071e+02 +69: Maximum force = 2.1830020e+02 on atom 17 +69: Norm of force = 7.9207704e+01 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (525 ms total) -69: -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -279154,9 +279372,6 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -279168,9 +279383,7 @@ 69: 69: 69: There were 3 NOTEs -69: -69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -279178,6 +279391,11 @@ 69: 69: Using 2 OpenMP threads 69: +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' +69: +69: This run will generate roughly 0 Mb of data 69: 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 @@ -279190,9 +279408,7 @@ 69: Maximum force = 4.0132279e+00 on atom 1 69: Norm of force = 1.6383933e+00 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 -69: +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279203,9 +279419,6 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -279217,9 +279430,14 @@ 69: 69: 69: There were 3 NOTEs +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (27 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -279234,6 +279452,8 @@ 69: F-max = 4.01323e+00 on atom 1 69: F-Norm = 1.63839e+00 69: +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (28 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 69: 69: writing lowest energy coordinates. 69: @@ -279242,8 +279462,11 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' +69: +69: This run will generate roughly 0 Mb of data 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -279259,9 +279482,6 @@ 69: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 69: -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -279275,9 +279495,7 @@ 69: There were 3 NOTEs 69: 69: There was 1 WARNING -69: -69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -279294,6 +279512,8 @@ 69: F-max = 4.01323e+00 on atom 1 69: F-Norm = 1.63839e+00 69: +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (21 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 69: 69: writing lowest energy coordinates. 69: @@ -279302,9 +279522,7 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 -69: +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279330,8 +279548,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279341,7 +279557,9 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: +69: This run will generate roughly 0 Mb of data +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -279364,9 +279582,7 @@ 69: Maximum force = 9.9704248e+03 on atom 9 69: Norm of force = 4.6227540e+03 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 -69: +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279377,8 +279593,10 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generating 1-4 interactions: fudge = 1 +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (181 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -279403,7 +279621,7 @@ 69: There were 4 NOTEs 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -279425,11 +279643,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5625763e+02 -69: Maximum force = 7.5018252e+03 on atom 9 -69: Norm of force = 3.6139025e+03 +69: Potential Energy = 1.5625757e+02 +69: Maximum force = 7.5018242e+03 on atom 9 +69: Norm of force = 3.6139019e+03 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (167 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -279474,7 +279692,7 @@ 69: There was 1 WARNING 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 69: Using 1 MPI process 69: @@ -279506,17 +279724,17 @@ 69: 69: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 69: but did not reach the requested Fmax < 10. -69: Potential Energy = 5.6111725e+02 -69: Maximum force = 1.2685491e+04 on atom 10 -69: Norm of force = 6.0643622e+03 +69: Potential Energy = 5.6111731e+02 +69: Maximum force = 1.2685497e+04 on atom 10 +69: Norm of force = 6.0643635e+03 69: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (160 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (207 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (632 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 12 tests from 2 test suites ran. (719 ms total) +69: [==========] 12 tests from 2 test suites ran. (5916 ms total) 69: [ PASSED ] 12 tests. -69/91 Test #69: Minimize1RankTests ........................... Passed 1.08 sec +69/91 Test #69: Minimize1RankTests ........................... Passed 7.26 sec test 70 Start 70: Minimize2RankTests @@ -279552,8 +279770,6 @@ 70: 70: 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -279563,7 +279779,9 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: +70: This run will generate roughly 0 Mb of data +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -279575,6 +279793,8 @@ 70: Steepest Descents: 70: Tolerance (Fmax) = 1.00000e+01 70: Number of steps = 4 +70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1282 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 70: 70: Energy minimization reached the maximum number of steps before the forces 70: reached the requested precision Fmax < 10. @@ -279582,13 +279802,11 @@ 70: writing lowest energy coordinates. 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -4.7990963e+01 -70: Maximum force = 1.8629601e+02 on atom 13 -70: Norm of force = 8.7721907e+01 +70: Potential Energy = -4.7991032e+01 +70: Maximum force = 1.8629765e+02 on atom 13 +70: Norm of force = 8.7722064e+01 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (212 ms) -70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 -70: +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279605,6 +279823,8 @@ 70: Generated 330891 of the 330891 1-4 parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' +70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 27.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -279622,9 +279842,7 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -279646,13 +279864,11 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -5.5862366e+01 -70: Maximum force = 4.2726111e+02 on atom 13 -70: Norm of force = 1.8452509e+02 +70: Potential Energy = -5.5862144e+01 +70: Maximum force = 4.2727667e+02 on atom 13 +70: Norm of force = 1.8453053e+02 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (194 ms) -70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 -70: +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279663,6 +279879,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: +70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1856 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 70: @@ -279671,6 +279889,8 @@ 70: Excluding 3 bonded neighbours molecule type 'Glycine' 70: 70: turning H bonds into constraints... +70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 22.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -279689,9 +279909,7 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -279703,6 +279921,8 @@ 70: Steepest Descents: 70: Tolerance (Fmax) = 1.00000e+01 70: Number of steps = 4 +70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (361 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 70: 70: Energy minimization reached the maximum number of steps before the forces 70: reached the requested precision Fmax < 10. @@ -279710,13 +279930,11 @@ 70: writing lowest energy coordinates. 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = 3.1937708e+02 -70: Maximum force = 9.9988643e+03 on atom 9 -70: Norm of force = 4.6166990e+03 +70: Potential Energy = 3.1937704e+02 +70: Maximum force = 9.9988633e+03 on atom 9 +70: Norm of force = 4.6166993e+03 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (49 ms) -70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 -70: +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279730,15 +279948,17 @@ 70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 70: +70: NOTE 3 [file glycine_vacuo.top, line 12]: +70: For accurate cg with LINCS constraints, lincs-order should be 8 or more. +70: +70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Glycine' 70: 70: turning H bonds into constraints... 70: -70: NOTE 3 [file glycine_vacuo.top, line 12]: -70: For accurate cg with LINCS constraints, lincs-order should be 8 or more. -70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 22.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -279748,8 +279968,6 @@ 70: 70: 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -279759,7 +279977,7 @@ 70: 70: 70: There were 5 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -279774,6 +279992,8 @@ 70: F-max = 2.41575e+04 on atom 10 70: F-Norm = 1.18451e+04 70: +70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (467 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 70: 70: Energy minimization reached the maximum number of steps before the forces 70: reached the requested precision Fmax < 10. @@ -279781,13 +280001,11 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = 1.5174432e+02 -70: Maximum force = 7.4208867e+03 on atom 9 -70: Norm of force = 3.5692995e+03 +70: Potential Energy = 1.5174426e+02 +70: Maximum force = 7.4208862e+03 on atom 9 +70: Norm of force = 3.5692992e+03 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) -70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 -70: +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279798,8 +280016,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 2145 of the 2145 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 0.5 +70: Generated 2145 of the 2145 non-bonded parameter combinations 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: @@ -279820,6 +280038,8 @@ 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left +70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -279829,8 +280049,6 @@ 70: 70: 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -279840,7 +280058,7 @@ 70: 70: 70: There were 5 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -279854,6 +280072,8 @@ 70: Steepest Descents: 70: Tolerance (Fmax) = 1.00000e+01 70: Number of steps = 4 +70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (116 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 70: 70: Energy minimization reached the maximum number of steps before the forces 70: reached the requested precision Fmax < 10. @@ -279861,13 +280081,11 @@ 70: writing lowest energy coordinates. 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -1.5698450e+02 -70: Maximum force = 4.5703421e+02 on atom 17 -70: Norm of force = 1.8327605e+02 +70: Potential Energy = -1.5698425e+02 +70: Maximum force = 4.5699695e+02 on atom 17 +70: Norm of force = 1.8327127e+02 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) -70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 -70: +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279878,8 +280096,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 0.5 70: Generated 2145 of the 2145 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 0.5 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: @@ -279922,10 +280140,10 @@ 70: 70: 70: There were 6 NOTEs +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: 70: Using 2 MPI processes @@ -279938,8 +280156,8 @@ 70: Polak-Ribiere Conjugate Gradients: 70: Tolerance (Fmax) = 1.00000e+01 70: Number of steps = 4 -70: F-max = 1.06799e+03 on atom 28 -70: F-Norm = 4.26916e+02 +70: F-max = 1.06801e+03 on atom 28 +70: F-Norm = 4.26922e+02 70: 70: 70: Energy minimization reached the maximum number of steps before the forces @@ -279948,12 +280166,12 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -1.6941095e+02 -70: Maximum force = 2.1832578e+02 on atom 17 -70: Norm of force = 7.9213586e+01 +70: Potential Energy = -1.6941101e+02 +70: Maximum force = 2.1832886e+02 on atom 17 +70: Norm of force = 7.9206610e+01 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (525 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (147 ms) +70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (4233 ms total) 70: 70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -279968,13 +280186,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 1 of the 1 non-bonded parameter combinations -70: -70: Excluding 1 bonded neighbours molecule type 'Argon' 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -279984,8 +280197,13 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +70: Generated 1 of the 1 non-bonded parameter combinations +70: +70: Excluding 1 bonded neighbours molecule type 'Argon' +70: +70: This run will generate roughly 0 Mb of data 70: Using 2 MPI processes 70: 70: Non-default thread affinity set, disabling internal thread affinity @@ -280004,7 +280222,7 @@ 70: Maximum force = 4.0132279e+00 on atom 3 70: Norm of force = 1.6383933e+00 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (102 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -280017,13 +280235,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 1 of the 1 non-bonded parameter combinations -70: -70: Excluding 1 bonded neighbours molecule type 'Argon' 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280033,7 +280246,12 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Generated 1 of the 1 non-bonded parameter combinations +70: +70: Excluding 1 bonded neighbours molecule type 'Argon' +70: +70: This run will generate roughly 0 Mb of data +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -280048,6 +280266,13 @@ 70: F-max = 4.01323e+00 on atom 3 70: F-Norm = 1.63839e+00 70: +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (81 ms) +70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 +70: Generated 1 of the 1 non-bonded parameter combinations +70: +70: Excluding 1 bonded neighbours molecule type 'Argon' +70: +70: This run will generate roughly 0 Mb of data 70: 70: writing lowest energy coordinates. 70: @@ -280056,9 +280281,7 @@ 70: Maximum force = 2.5781672e+00 on atom 3 70: Norm of force = 1.0525324e+00 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) -70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 -70: +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -280073,13 +280296,8 @@ 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 70: -70: Generated 1 of the 1 non-bonded parameter combinations -70: -70: Excluding 1 bonded neighbours molecule type 'Argon' 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280091,7 +280309,7 @@ 70: There were 3 NOTEs 70: 70: There was 1 WARNING -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (16 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -280104,8 +280322,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 +70: Generated 20503 of the 20503 non-bonded parameter combinations 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280130,7 +280348,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -280153,7 +280371,7 @@ 70: Maximum force = 9.9704248e+03 on atom 9 70: Norm of force = 4.6227568e+03 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (549 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -280192,7 +280410,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 70: Using 2 MPI processes 70: @@ -280210,15 +280428,15 @@ 70: 70: Energy minimization reached the maximum number of steps before the forces 70: reached the requested precision Fmax < 10. -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) -70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 70: 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = 1.5625764e+02 +70: Potential Energy = 1.5625761e+02 70: Maximum force = 7.5018237e+03 on atom 9 70: Norm of force = 3.6139019e+03 +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (464 ms) +70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 70: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -280235,8 +280453,8 @@ 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 70: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 70: -70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 +70: Generated 20503 of the 20503 non-bonded parameter combinations 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280263,13 +280481,13 @@ 70: There was 1 WARNING 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms) -70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (218 ms) +70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1437 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 12 tests from 2 test suites ran. (718 ms total) +70: [==========] 12 tests from 2 test suites ran. (6288 ms total) 70: [ PASSED ] 12 tests. -70/91 Test #70: Minimize2RankTests ........................... Passed 1.08 sec +70/91 Test #70: Minimize2RankTests ........................... Passed 8.13 sec test 71 Start 71: MdrunNonIntegratorTests @@ -280290,9 +280508,9 @@ 71: 71: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 71: total useful -71: Ewald all geom. 4xM 10.644 10.6442 0.1118 0.0592 -71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) -71: [----------] 1 test from NonbondedBenchTest (15 ms total) +71: Ewald all geom. 4xM 69.019 69.0190 0.0172 0.0091 +71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (95 ms) +71: [----------] 1 test from NonbondedBenchTest (95 ms total) 71: 71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -280314,7 +280532,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280344,10 +280562,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.017 0.009 198.9 +71: Time: 0.272 0.136 199.6 71: (ns/day) (hour/ns) -71: Performance: 170.403 0.141 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 10.761 2.230 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280363,18 +280581,18 @@ 71: trr version: GMX_trn_file (single precision) 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.0 +71: Time: 0.002 0.001 189.8 71: (ns/day) (hour/ns) -71: Performance: 2604.902 0.009 +71: Performance: 1276.807 0.019 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (16 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (384 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -280394,7 +280612,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280424,10 +280642,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.014 0.007 199.5 +71: Time: 0.152 0.076 199.6 71: (ns/day) (hour/ns) -71: Performance: 209.053 0.115 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 19.345 1.241 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280442,18 +280660,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 192.3 +71: Time: 0.003 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 4107.062 0.006 +71: Performance: 1123.171 0.021 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (13 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (217 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -280468,7 +280686,7 @@ 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 71: @@ -280499,10 +280717,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.007 199.3 +71: Time: 0.277 0.139 199.6 71: (ns/day) (hour/ns) -71: Performance: 201.676 0.119 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 10.584 2.268 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 71: @@ -280518,18 +280736,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.7 +71: Time: 0.003 0.001 189.4 71: (ns/day) (hour/ns) -71: Performance: 2637.240 0.009 +71: Performance: 1068.991 0.022 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (13 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (235 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -280544,7 +280762,7 @@ 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 71: @@ -280575,10 +280793,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.013 0.007 199.1 +71: Time: 0.264 0.132 199.6 71: (ns/day) (hour/ns) -71: Performance: 217.920 0.110 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 11.109 2.160 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 71: @@ -280594,18 +280812,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 97 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.8 +71: Time: 0.076 0.038 199.5 71: (ns/day) (hour/ns) -71: Performance: 2613.744 0.009 +71: Performance: 38.779 0.619 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (13 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (274 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -280632,7 +280850,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280664,10 +280882,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 199.1 +71: Time: 0.098 0.049 199.4 71: (ns/day) (hour/ns) -71: Performance: 165.115 0.145 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 29.805 0.805 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280682,18 +280900,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 193.1 +71: Time: 0.042 0.021 198.8 71: (ns/day) (hour/ns) -71: Performance: 3439.751 0.007 +71: Performance: 69.181 0.347 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (223 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (2982 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -280720,7 +280935,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280752,10 +280967,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 199.6 +71: Time: 0.149 0.075 199.6 71: (ns/day) (hour/ns) -71: Performance: 150.593 0.159 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 19.695 1.219 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280770,18 +280985,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 191.7 +71: Time: 0.002 0.001 187.0 71: (ns/day) (hour/ns) -71: Performance: 3997.790 0.006 +71: Performance: 1658.749 0.014 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (208 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (1594 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -280803,7 +281018,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 71: @@ -280836,10 +281051,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.3 +71: Time: 0.118 0.059 199.5 71: (ns/day) (hour/ns) -71: Performance: 147.154 0.163 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 24.936 0.962 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 71: @@ -280855,18 +281070,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 193.1 +71: Time: 0.002 0.001 189.0 71: (ns/day) (hour/ns) -71: Performance: 3615.372 0.007 +71: Performance: 1616.954 0.015 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (214 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (2078 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -280888,7 +281103,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 71: @@ -280921,10 +281136,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 199.4 +71: Time: 0.239 0.120 199.7 71: (ns/day) (hour/ns) -71: Performance: 138.338 0.173 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 12.278 1.955 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 71: @@ -280940,18 +281155,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 192.4 +71: Time: 0.002 0.001 187.7 71: (ns/day) (hour/ns) -71: Performance: 3664.839 0.007 +71: Performance: 1407.171 0.017 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (219 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1803 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -280991,7 +281206,7 @@ 71: 71: 71: There were 6 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281034,11 +281249,14 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 12 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.007 198.9 +71: Time: 0.088 0.044 199.2 71: (ns/day) (hour/ns) -71: Performance: 197.385 0.122 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 33.433 0.718 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281055,18 +281273,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 194.8 +71: Time: 0.004 0.002 190.9 71: (ns/day) (hour/ns) -71: Performance: 2338.874 0.010 +71: Performance: 687.030 0.035 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (20 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (153 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -281106,7 +281324,7 @@ 71: 71: 71: There were 6 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281150,10 +281368,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.007 198.9 +71: Time: 0.132 0.066 199.3 71: (ns/day) (hour/ns) -71: Performance: 197.259 0.122 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 22.178 1.082 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281170,18 +281388,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 194.9 +71: Time: 0.045 0.023 198.8 71: (ns/day) (hour/ns) -71: Performance: 2323.875 0.010 +71: Performance: 65.151 0.368 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (20 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (231 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -281215,7 +281430,7 @@ 71: 71: 71: There were 5 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 71: @@ -281260,10 +281475,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.008 199.1 +71: Time: 0.192 0.096 199.5 71: (ns/day) (hour/ns) -71: Performance: 191.483 0.125 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 15.244 1.574 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 71: @@ -281281,18 +281496,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 194.8 +71: Time: 0.022 0.011 196.8 71: (ns/day) (hour/ns) -71: Performance: 2315.142 0.010 +71: Performance: 128.700 0.186 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (86 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (481 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -281326,7 +281538,7 @@ 71: 71: 71: There were 5 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 71: @@ -281371,10 +281583,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.016 0.008 199.1 +71: Time: 0.164 0.082 199.4 71: (ns/day) (hour/ns) -71: Performance: 178.052 0.135 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 17.868 1.343 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 71: @@ -281392,19 +281604,16 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 195.0 +71: Time: 0.023 0.012 197.8 71: (ns/day) (hour/ns) -71: Performance: 2251.679 0.011 +71: Performance: 126.156 0.190 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (45 ms) -71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1097 ms total) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (299 ms) +71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (10743 ms total) 71: 71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -281434,7 +281643,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281472,10 +281681,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 198.9 +71: Time: 0.264 0.132 199.5 71: (ns/day) (hour/ns) -71: Performance: 145.868 0.165 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 11.112 2.160 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281490,18 +281699,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.5 +71: Time: 0.061 0.031 197.9 71: (ns/day) (hour/ns) -71: Performance: 1375.747 0.017 +71: Performance: 47.580 0.504 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (23 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (376 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -281529,7 +281735,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281567,10 +281773,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 198.9 +71: Time: 0.153 0.077 199.6 71: (ns/day) (hour/ns) -71: Performance: 149.583 0.160 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 19.188 1.251 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281585,18 +281791,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.7 +71: Time: 0.005 0.003 170.6 71: (ns/day) (hour/ns) -71: Performance: 1376.361 0.017 +71: Performance: 476.679 0.050 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (22 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (301 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -281624,7 +281830,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281662,10 +281868,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.112 0.056 199.3 71: (ns/day) (hour/ns) -71: Performance: 147.242 0.163 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 26.083 0.920 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281680,18 +281886,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.3 +71: Time: 0.023 0.012 190.1 71: (ns/day) (hour/ns) -71: Performance: 1342.177 0.018 +71: Performance: 122.501 0.196 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (23 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (167 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -281719,7 +281922,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281757,10 +281960,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 199.1 +71: Time: 0.195 0.098 199.3 71: (ns/day) (hour/ns) -71: Performance: 130.823 0.183 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 15.023 1.597 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281775,18 +281978,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.3 +71: Time: 0.029 0.015 192.4 71: (ns/day) (hour/ns) -71: Performance: 1372.070 0.017 +71: Performance: 96.222 0.249 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (211 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -281814,7 +282014,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281852,10 +282052,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.325 0.163 199.7 71: (ns/day) (hour/ns) -71: Performance: 147.591 0.163 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 9.029 2.658 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281870,18 +282070,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.9 +71: Time: 0.004 0.003 138.9 71: (ns/day) (hour/ns) -71: Performance: 1322.300 0.018 +71: Performance: 550.200 0.044 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (22 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (278 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -281909,7 +282109,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281947,10 +282147,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 198.9 +71: Time: 0.292 0.146 199.7 71: (ns/day) (hour/ns) -71: Performance: 150.042 0.160 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 10.040 2.390 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281965,18 +282165,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.1 +71: Time: 0.004 0.003 150.9 71: (ns/day) (hour/ns) -71: Performance: 1381.919 0.017 +71: Performance: 536.544 0.045 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (22 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (243 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -282004,7 +282204,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282042,10 +282242,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 198.9 +71: Time: 0.290 0.146 199.6 71: (ns/day) (hour/ns) -71: Performance: 153.218 0.157 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 10.094 2.378 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282060,18 +282260,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 56 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.9 +71: Time: 0.158 0.080 196.5 71: (ns/day) (hour/ns) -71: Performance: 1377.593 0.017 +71: Performance: 18.297 1.312 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (22 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (323 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -282099,7 +282299,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282137,10 +282337,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.010 199.0 +71: Time: 0.144 0.072 199.4 71: (ns/day) (hour/ns) -71: Performance: 141.665 0.169 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 20.340 1.180 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282155,18 +282355,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.3 +71: Time: 0.004 0.010 34.6 71: (ns/day) (hour/ns) -71: Performance: 1333.173 0.018 +71: Performance: 143.530 0.167 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (191 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -282194,7 +282391,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282232,10 +282429,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.010 199.0 +71: Time: 0.133 0.067 199.4 71: (ns/day) (hour/ns) -71: Performance: 141.907 0.169 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 21.988 1.092 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282250,18 +282447,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.5 +71: Time: 0.006 0.003 173.3 71: (ns/day) (hour/ns) -71: Performance: 1338.677 0.018 +71: Performance: 423.205 0.057 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (23 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (152 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -282289,7 +282486,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282327,10 +282524,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 199.0 +71: Time: 0.084 0.043 195.4 71: (ns/day) (hour/ns) -71: Performance: 137.143 0.175 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 33.970 0.707 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282349,14 +282546,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 179.9 +71: Time: 0.005 0.003 170.2 71: (ns/day) (hour/ns) -71: Performance: 1331.157 0.018 +71: Performance: 519.969 0.046 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (23 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (188 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -282384,7 +282581,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282422,10 +282619,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 198.8 +71: Time: 0.133 0.067 199.4 71: (ns/day) (hour/ns) -71: Performance: 158.725 0.151 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 22.077 1.087 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282440,18 +282637,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 38 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.0 +71: Time: 0.045 0.023 196.7 71: (ns/day) (hour/ns) -71: Performance: 1376.361 0.017 +71: Performance: 64.596 0.372 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (22 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (218 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -282479,7 +282676,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282517,10 +282714,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 199.4 +71: Time: 0.367 0.184 199.9 71: (ns/day) (hour/ns) -71: Performance: 125.509 0.191 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 8.004 2.998 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282535,18 +282732,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.1 +71: Time: 0.005 0.011 47.1 71: (ns/day) (hour/ns) -71: Performance: 1387.834 0.017 +71: Performance: 138.468 0.173 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (352 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -282574,7 +282768,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282612,10 +282806,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.026 0.013 199.7 +71: Time: 0.129 0.064 199.7 71: (ns/day) (hour/ns) -71: Performance: 114.772 0.209 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 22.818 1.052 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282630,18 +282824,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.3 +71: Time: 0.003 0.012 27.5 71: (ns/day) (hour/ns) -71: Performance: 1351.897 0.018 +71: Performance: 118.795 0.202 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (25 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (211 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -282669,7 +282860,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282706,11 +282897,14 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 39 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.027 0.014 199.7 +71: Time: 0.490 0.245 199.8 71: (ns/day) (hour/ns) -71: Performance: 108.375 0.221 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 5.995 4.003 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282725,18 +282919,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.0 +71: Time: 0.005 0.004 111.3 71: (ns/day) (hour/ns) -71: Performance: 1357.557 0.018 +71: Performance: 330.132 0.073 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (26 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (507 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -282764,7 +282958,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282802,10 +282996,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 199.7 +71: Time: 0.295 0.148 199.8 71: (ns/day) (hour/ns) -71: Performance: 125.906 0.191 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 9.932 2.416 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282820,18 +283014,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.3 +71: Time: 0.004 0.011 38.2 71: (ns/day) (hour/ns) -71: Performance: 1327.714 0.018 +71: Performance: 133.920 0.179 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (234 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -282859,7 +283050,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282897,10 +283088,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.026 0.013 199.7 +71: Time: 0.234 0.117 199.7 71: (ns/day) (hour/ns) -71: Performance: 113.687 0.211 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 12.523 1.916 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282915,18 +283106,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.0 +71: Time: 0.024 0.013 191.7 71: (ns/day) (hour/ns) -71: Performance: 1376.361 0.017 +71: Performance: 116.601 0.206 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (25 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (234 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -282954,7 +283142,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282992,10 +283180,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.7 +71: Time: 0.264 0.132 199.7 71: (ns/day) (hour/ns) -71: Performance: 98.016 0.245 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 11.101 2.162 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283010,18 +283198,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.9 +71: Time: 0.005 0.010 51.3 71: (ns/day) (hour/ns) -71: Performance: 1385.026 0.017 +71: Performance: 143.738 0.167 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (293 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -283049,7 +283234,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283087,10 +283272,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 199.7 +71: Time: 0.473 0.237 199.8 71: (ns/day) (hour/ns) -71: Performance: 127.572 0.188 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 6.210 3.865 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283105,18 +283290,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 28 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.1 +71: Time: 0.118 0.060 195.2 71: (ns/day) (hour/ns) -71: Performance: 1372.070 0.017 +71: Performance: 24.338 0.986 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (483 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -283144,7 +283329,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283182,10 +283367,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 199.7 +71: Time: 0.298 0.149 199.8 71: (ns/day) (hour/ns) -71: Performance: 125.045 0.192 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 9.842 2.438 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283200,18 +283385,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.7 +71: Time: 0.004 0.012 30.3 71: (ns/day) (hour/ns) -71: Performance: 1377.901 0.017 +71: Performance: 120.912 0.198 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (335 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -283239,7 +283421,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283277,10 +283459,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.013 199.7 +71: Time: 0.311 0.156 199.7 71: (ns/day) (hour/ns) -71: Performance: 115.248 0.208 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 9.431 2.545 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283295,18 +283477,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.4 +71: Time: 0.039 0.020 194.6 71: (ns/day) (hour/ns) -71: Performance: 1329.433 0.018 +71: Performance: 73.693 0.326 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (25 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (288 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -283334,7 +283513,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283372,10 +283551,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.026 0.013 199.7 +71: Time: 0.202 0.101 199.7 71: (ns/day) (hour/ns) -71: Performance: 111.702 0.215 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 14.548 1.650 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283390,18 +283569,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.8 +71: Time: 0.012 0.007 183.9 71: (ns/day) (hour/ns) -71: Performance: 1385.960 0.017 +71: Performance: 224.054 0.107 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (25 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (330 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -283429,7 +283605,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283467,10 +283643,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 199.6 +71: Time: 0.312 0.156 199.8 71: (ns/day) (hour/ns) -71: Performance: 135.442 0.177 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 9.412 2.550 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283485,18 +283661,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 75 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 184.2 +71: Time: 0.031 0.017 181.8 71: (ns/day) (hour/ns) -71: Performance: 1376.669 0.017 +71: Performance: 87.270 0.275 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (23 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (321 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -283518,7 +283694,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283557,10 +283733,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.1 +71: Time: 0.391 0.196 199.7 71: (ns/day) (hour/ns) -71: Performance: 148.316 0.162 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 7.511 3.195 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283576,18 +283752,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.7 +71: Time: 0.005 0.003 166.1 71: (ns/day) (hour/ns) -71: Performance: 1369.630 0.018 +71: Performance: 466.535 0.051 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (465 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -283609,7 +283785,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283648,10 +283824,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.010 199.1 +71: Time: 0.256 0.128 199.6 71: (ns/day) (hour/ns) -71: Performance: 140.125 0.171 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 11.441 2.098 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283667,18 +283843,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.8 +71: Time: 0.038 0.021 183.7 71: (ns/day) (hour/ns) -71: Performance: 1405.245 0.017 +71: Performance: 70.690 0.340 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (466 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -283700,7 +283873,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283739,10 +283912,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.309 0.155 199.7 71: (ns/day) (hour/ns) -71: Performance: 145.899 0.164 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 9.486 2.530 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283758,18 +283931,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 182.9 +71: Time: 0.004 0.011 32.7 71: (ns/day) (hour/ns) -71: Performance: 1404.924 0.017 +71: Performance: 134.678 0.178 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (327 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -283791,7 +283961,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283830,10 +284000,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 199.0 +71: Time: 0.190 0.095 199.5 71: (ns/day) (hour/ns) -71: Performance: 160.784 0.149 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 15.396 1.559 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283849,18 +284019,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.7 +71: Time: 0.004 0.003 160.9 71: (ns/day) (hour/ns) -71: Performance: 1410.715 0.017 +71: Performance: 574.093 0.042 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (227 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -283882,7 +284052,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283921,10 +284091,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.102 0.051 199.1 71: (ns/day) (hour/ns) -71: Performance: 149.304 0.161 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 28.662 0.837 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -283940,18 +284110,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 10 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.4 +71: Time: 0.004 0.003 128.0 71: (ns/day) (hour/ns) -71: Performance: 1399.817 0.017 +71: Performance: 437.201 0.055 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (170 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -283973,7 +284143,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284012,10 +284182,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.010 199.1 +71: Time: 0.117 0.059 199.2 71: (ns/day) (hour/ns) -71: Performance: 140.013 0.171 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 24.998 0.960 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284031,18 +284201,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.1 +71: Time: 0.033 0.018 180.8 71: (ns/day) (hour/ns) -71: Performance: 1413.629 0.017 +71: Performance: 80.543 0.298 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (165 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -284064,7 +284231,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284103,10 +284270,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 199.0 +71: Time: 0.114 0.057 199.2 71: (ns/day) (hour/ns) -71: Performance: 152.717 0.157 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 25.577 0.938 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284122,18 +284289,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.6 +71: Time: 0.031 0.016 187.2 71: (ns/day) (hour/ns) -71: Performance: 1397.277 0.017 +71: Performance: 89.281 0.269 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (165 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -284155,7 +284319,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284193,11 +284357,14 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 43 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.201 0.101 199.6 71: (ns/day) (hour/ns) -71: Performance: 149.605 0.160 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 14.583 1.646 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284213,18 +284380,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.2 +71: Time: 0.006 0.003 161.5 71: (ns/day) (hour/ns) -71: Performance: 1409.424 0.017 +71: Performance: 427.137 0.056 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (213 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -284246,7 +284413,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284285,10 +284452,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 199.2 +71: Time: 0.121 0.061 199.4 71: (ns/day) (hour/ns) -71: Performance: 130.314 0.184 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 24.114 0.995 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284304,18 +284471,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.1 +71: Time: 0.011 0.006 188.5 71: (ns/day) (hour/ns) -71: Performance: 1411.038 0.017 +71: Performance: 247.712 0.097 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (143 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -284337,7 +284501,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284376,10 +284540,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 199.1 +71: Time: 0.093 0.047 199.2 71: (ns/day) (hour/ns) -71: Performance: 134.997 0.178 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 31.364 0.765 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284395,18 +284559,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.6 +71: Time: 0.004 0.003 160.4 71: (ns/day) (hour/ns) -71: Performance: 1402.047 0.017 +71: Performance: 552.321 0.043 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (143 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -284428,7 +284592,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284467,10 +284631,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.090 0.045 199.2 71: (ns/day) (hour/ns) -71: Performance: 147.249 0.163 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 32.422 0.740 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284486,24 +284650,21 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.6 +71: Time: 0.004 0.023 18.6 71: (ns/day) (hour/ns) -71: Performance: 1403.005 0.017 +71: Performance: 64.275 0.373 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (30 ms) -71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (875 ms total) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (238 ms) +71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (8976 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 46 tests from 3 test suites ran. (2018 ms total) +71: [==========] 46 tests from 3 test suites ran. (20471 ms total) 71: [ PASSED ] 46 tests. -71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 2.38 sec +71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 22.51 sec test 72 Start 72: MdrunTpiTests @@ -284516,7 +284677,7 @@ 72: [ RUN ] Simple/TpiTest.ReproducesOutput/0 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 1308.00 -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 72: TPI is not implemented for GPUs. 72: @@ -284541,11 +284702,11 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (219 ms) +72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (3549 ms) 72: [ RUN ] Simple/TpiTest.ReproducesOutput/1 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 1308.00 -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 72: TPI is not implemented for GPUs. 72: @@ -284570,13 +284731,13 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (204 ms) -72: [----------] 2 tests from Simple/TpiTest (423 ms total) +72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (3943 ms) +72: [----------] 2 tests from Simple/TpiTest (7493 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (438 ms total) +72: [==========] 2 tests from 1 test suite ran. (7733 ms total) 72: [ PASSED ] 2 tests. -72/91 Test #72: MdrunTpiTests ................................ Passed 0.80 sec +72/91 Test #72: MdrunTpiTests ................................ Passed 9.73 sec test 73 Start 73: MdrunMpiTests @@ -284592,14 +284753,7 @@ 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Setting the LD random seed to 2071333371 73: Generating 1-4 interactions: fudge = 0.5 -73: -73: Generated 10 of the 10 non-bonded parameter combinations -73: -73: Generated 10 of the 10 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -284614,10 +284768,17 @@ 73: 73: 73: -73: This run will generate roughly 0 Mb of data -73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Setting the LD random seed to -1124080641 +73: +73: Generated 10 of the 10 non-bonded parameter combinations +73: +73: Generated 10 of the 10 1-4 parameter combinations +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' +73: +73: This run will generate roughly 0 Mb of data +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -284631,33 +284792,32 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 14 % of the run time was spent in domain decomposition, -73: 9 % of the run time was spent in pair search, +73: NOTE: 74 % of the run time was spent in domain decomposition, +73: 1 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 6 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.000 375.6 +73: Time: 0.139 0.035 399.2 73: (ns/day) (hour/ns) -73: Performance: 233.799 0.103 +73: Performance: 2.481 9.673 73: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (6 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (129 ms) 73: [ RUN ] MimicTest.AllQuantumMol -73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: -73: For a correct single-point energy evaluation with nsteps = 0, use -73: continuation = yes to avoid constraining the input coordinates. -73: -73: Setting the LD random seed to -1081361701 -73: Generating 1-4 interactions: fudge = 0.5 +73: Setting the LD random seed to -167812878 73: 73: Generated 10 of the 10 non-bonded parameter combinations 73: 73: Generated 10 of the 10 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: +73: This run will generate roughly 0 Mb of data +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: +73: For a correct single-point energy evaluation with nsteps = 0, use +73: continuation = yes to avoid constraining the input coordinates. +73: +73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -284673,9 +284833,7 @@ 73: 73: 73: There were 3 NOTEs -73: -73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -284687,35 +284845,34 @@ 73: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/4water.gro' 73: 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. -73: Reading frame 0 time 0.000 Last frame 0 time 0.000 +73: Reading frame 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (87 ms) +73: [ RUN ] MimicTest.TwoQuantumMol +73: Last frame 0 time 0.000 73: -73: NOTE: 16 % of the run time was spent in domain decomposition, -73: 9 % of the run time was spent in pair search, +73: NOTE: 63 % of the run time was spent in domain decomposition, +73: 0 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 9 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.000 374.2 +73: Time: 0.163 0.041 399.3 73: (ns/day) (hour/ns) -73: Performance: 262.981 0.091 +73: Performance: 2.123 11.307 73: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (5 ms) -73: [ RUN ] MimicTest.TwoQuantumMol -73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: -73: For a correct single-point energy evaluation with nsteps = 0, use -73: continuation = yes to avoid constraining the input coordinates. -73: -73: Setting the LD random seed to 671070202 -73: Generating 1-4 interactions: fudge = 0.5 +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -203893271 73: 73: Generated 10 of the 10 non-bonded parameter combinations 73: 73: Generated 10 of the 10 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: +73: This run will generate roughly 0 Mb of data +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: +73: For a correct single-point energy evaluation with nsteps = 0, use +73: continuation = yes to avoid constraining the input coordinates. +73: +73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -284730,10 +284887,8 @@ 73: 73: 73: -73: This run will generate roughly 0 Mb of data -73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -284747,26 +284902,23 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 16 % of the run time was spent in domain decomposition, -73: 8 % of the run time was spent in pair search, +73: NOTE: 26 % of the run time was spent in domain decomposition, +73: 12 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 9 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.000 373.1 +73: Time: 0.005 0.001 384.1 73: (ns/day) (hour/ns) -73: Performance: 269.433 0.089 +73: Performance: 70.779 0.339 73: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (5 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (52 ms) 73: [ RUN ] MimicTest.BondCuts +73: Setting the LD random seed to -545522753 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Setting the LD random seed to -36117539 73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 2211 of the 2211 non-bonded parameter combinations @@ -284774,13 +284926,6 @@ 73: Generated 2211 of the 2211 1-4 parameter combinations 73: 73: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -73: Number of degrees of freedom in T-Coupling group rest is 66.00 -73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: -73: NVE simulation: will use the initial temperature of 300.368 K for -73: determining the Verlet buffer size -73: 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 73: @@ -284790,16 +284935,23 @@ 73: 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: +73: This run will generate roughly 0 Mb of data +73: Number of degrees of freedom in T-Coupling group rest is 66.00 +73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +73: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: +73: NVE simulation: will use the initial temperature of 300.368 K for +73: determining the Verlet buffer size +73: +73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: -73: This run will generate roughly 0 Mb of data -73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -284811,29 +284963,34 @@ 73: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/ala.gro' 73: 73: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. -73: Reading frame 0 time 0.000 Last frame 0 time 0.000 +73: Reading frame 0 time 0.000 [ OK ] MimicTest.BondCuts (95 ms) +73: [----------] 4 tests from MimicTest (365 ms total) 73: -73: NOTE: 11 % of the run time was spent in domain decomposition, -73: 9 % of the run time was spent in pair search, +73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest +73: Last frame 0 time 0.000 +73: +73: NOTE: 31 % of the run time was spent in domain decomposition, +73: 2 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: +73: NOTE: 15 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options +73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.001 382.9 +73: Time: 0.050 0.013 397.9 73: (ns/day) (hour/ns) -73: Performance: 161.276 0.149 +73: Performance: 6.902 3.477 73: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (11 ms) -73: [----------] 4 tests from MimicTest (27 ms total) -73: -73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -73: Setting the LD random seed to -570425379 +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2131754413 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: +73: This run will generate roughly 0 Mb of data +73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 9.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -284842,18 +284999,16 @@ 73: buffer of 10%. Check your energy drift! 73: 73: -73: This run will generate roughly 0 Mb of data -73: 73: There was 1 NOTE -73: Setting the LD random seed to -1073750049 +73: Setting the LD random seed to -71959058 73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' -73: Number of degrees of freedom in T-Coupling group System is 9.00 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: @@ -284864,14 +285019,22 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to 316600289 +73: Setting the LD random seed to -2019902221 +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: +73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 +73: Calculating fourier grid dimensions for X Y Z +73: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +73: +73: Estimate for the relative computational load of the PME mesh part: 1.00 +73: +73: This run will generate roughly 0 Mb of data 73: Number of degrees of freedom in T-Coupling group rest is 9.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -284880,24 +285043,16 @@ 73: buffer of 10%. Check your energy drift! 73: 73: -73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 -73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 73: The optimal PME mesh load for parallel simulations is below 0.5 73: and for highly parallel simulations between 0.25 and 0.33, 73: for higher performance, increase the cut-off and the PME grid spacing. 73: 73: -73: Calculating fourier grid dimensions for X Y Z -73: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -73: -73: Estimate for the relative computational load of the PME mesh part: 1.00 -73: -73: This run will generate roughly 0 Mb of data 73: 73: There were 2 NOTEs -73: Setting the LD random seed to -62935300 73: Generating 1-4 interactions: fudge = 0.5 +73: Setting the LD random seed to -1082395009 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -284906,6 +285061,15 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group System is 9.00 73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +73: The optimal PME mesh load for parallel simulations is below 0.5 +73: and for highly parallel simulations between 0.25 and 0.33, +73: for higher performance, increase the cut-off and the PME grid spacing. +73: +73: +73: +73: There was 1 NOTE +73: 73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -284921,17 +285085,8 @@ 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: 73: This run will generate roughly 0 Mb of data -73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -73: The optimal PME mesh load for parallel simulations is below 0.5 -73: and for highly parallel simulations between 0.25 and 0.33, -73: for higher performance, increase the cut-off and the PME grid spacing. -73: -73: -73: -73: There was 1 NOTE 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -284942,31 +285097,37 @@ 73: 73: starting mdrun 'spc2' 73: 20 steps, 0.0 ps. +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (228 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 73: 73: Writing final coordinates. 73: 73: 73: Dynamic load balancing report: -73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 3.0%. -73: The balanceable part of the MD step is 54%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.6%. +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 65.7%. +73: The balanceable part of the MD step is 34%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 22.1%. +73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: +73: NOTE: 22.1 % of the available CPU time was lost due to load imbalance +73: in the domain decomposition. +73: You can consider manually changing the decomposition (option -dd); +73: e.g. by using fewer domains along the box dimension in which there is +73: considerable inhomogeneity in the simulated system. 73: -73: NOTE: 45 % of the run time was spent communicating energies, +73: NOTE: 17 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.031 0.008 397.4 +73: Time: 0.674 0.169 399.7 73: (ns/day) (hour/ns) -73: Performance: 234.689 0.102 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Performance: 10.756 2.231 +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 73: @@ -284981,20 +285142,20 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 42 % of the run time was spent communicating energies, +73: NOTE: 23 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.018 0.005 394.2 +73: Time: 0.600 0.160 375.2 73: (ns/day) (hour/ns) -73: Performance: 394.768 0.061 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) +73: Performance: 11.341 2.116 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (270 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -285007,25 +285168,25 @@ 73: 20 steps, 0.0 ps. 73: 73: Writing final coordinates. +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (564 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 73: 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 5.4%. -73: The balanceable part of the MD step is 9%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.5%. +73: Average load imbalance: 23.6%. +73: The balanceable part of the MD step is 7%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.6%. 73: 73: -73: NOTE: 21 % of the run time was spent communicating energies, +73: NOTE: 19 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.046 0.012 398.1 +73: Time: 0.557 0.139 399.3 73: (ns/day) (hour/ns) -73: Performance: 157.179 0.153 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (146 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Performance: 13.010 1.845 +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -285040,14 +285201,14 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.235 0.059 399.5 +73: Time: 0.850 0.219 388.7 73: (ns/day) (hour/ns) -73: Performance: 30.845 0.778 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (106 ms) +73: Performance: 8.298 2.892 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (350 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Changing nstlist from 10 to 100, rlist from 1 to 1 73: @@ -285061,17 +285222,17 @@ 73: 20 steps, 0.0 ps. 73: 73: Writing final coordinates. +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (673 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: -73: NOTE: 21 % of the run time was spent communicating energies, +73: NOTE: 6 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.045 0.011 397.6 +73: Time: 2.152 0.538 399.8 73: (ns/day) (hour/ns) -73: Performance: 160.185 0.150 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Performance: 3.372 7.118 +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 73: Changing nstlist from 10 to 100, rlist from 1 to 1 73: @@ -285085,18 +285246,13 @@ 73: 20 steps, 0.0 ps. 73: 73: Writing final coordinates. -73: -73: Core t (s) Wall t (s) (%) -73: Time: 0.058 0.015 398.6 -73: (ns/day) (hour/ns) -73: Performance: 124.058 0.193 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (26 ms) +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (252 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (324 ms total) +73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (2348 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 16 tests from 2 test suites ran. (397 ms total) +73: [==========] 16 tests from 2 test suites ran. (3337 ms total) 73: [ PASSED ] 10 tests. 73: [ SKIPPED ] 6 tests, listed below: 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -285105,7 +285261,12 @@ 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -73/91 Test #73: MdrunMpiTests ................................ Passed 0.76 sec +73: +73: Core t (s) Wall t (s) (%) +73: Time: 0.424 0.121 350.5 +73: (ns/day) (hour/ns) +73: Performance: 15.010 1.599 +73/91 Test #73: MdrunMpiTests ................................ Passed 5.11 sec test 74 Start 74: MdrunMultiSimTests @@ -285117,47 +285278,78 @@ 74: [----------] 4 tests from InNvt/MultiSimTest 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -167777345 +74: Generating 1-4 interactions: fudge = 0.5 +74: Setting the LD random seed to -268533845 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -4473413 +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: +74: +74: There were 2 NOTEs +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to 1542970239 +74: Setting the LD random seed to -306250001 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Setting gen_seed to 1541337086 74: -74: Setting gen_seed to -805834825 +74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Setting gen_seed to -71306289 +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -144486605 +74: +74: Velocities were taken from a Maxwell distribution at 268 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -285165,61 +285357,64 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: This run will generate roughly 0 Mb of data 74: +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Generated 3 of the 3 1-4 parameter combinations 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Setting gen_seed to 1335885179 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Velocities were taken from a Maxwell distribution at 288 K +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: This run will generate roughly 0 Mb of data 74: -74: There were 2 NOTEs 74: 74: There were 2 NOTEs 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Setting the LD random seed to -1092666378 -74: Setting the LD random seed to -538812505 74: -74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: There were 2 NOTEs +74: Setting the LD random seed to -69298178 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -21037593 +74: Setting gen_seed to 1461708631 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Velocities were taken from a Maxwell distribution at 278 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285230,40 +285425,43 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -591433514 -74: -74: Velocities were taken from a Maxwell distribution at 288 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process +74: This is simulation 0 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process +74: This is simulation 1 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: There were 2 NOTEs -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: Using 1 MPI process +74: Using 1 OpenMP thread 74: -74: This is simulation 1 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285271,15 +285469,6 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285287,16 +285476,6 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: This is simulation 0 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285304,24 +285483,6 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: This is simulation 3 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285337,7 +285498,7 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (15 ms) +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (438 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -285345,41 +285506,20 @@ 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Setting the LD random seed to -33622273 -74: Setting the LD random seed to 1610579131 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Setting the LD random seed to -15863897 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' -74: Generating 1-4 interactions: fudge = 0.5 -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -237142064 +74: Setting gen_seed to -885527362 74: 74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: Setting gen_seed to -142676047 -74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -285387,8 +285527,26 @@ 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Setting the LD random seed to -579410978 74: -74: This run will generate roughly 0 Mb of data +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to 1574653887 +74: +74: Velocities were taken from a Maxwell distribution at 278 K +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Generating 1-4 interactions: fudge = 0.5 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -285396,7 +285554,10 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -285404,87 +285565,65 @@ 74: 74: There were 2 NOTEs 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs -74: -74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 1 out of 2 running as a composite GROMACS +74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: -74: This is simulation 0 out of 2 running as a composite GROMACS +74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: 2 steps, 0.0 ps. 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: -74: NOTE: 48 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: 74: Writing final coordinates. 74: -74: NOTE: 48 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (11 ms) -74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: For a correct single-point energy evaluation with nsteps = 0, use -74: continuation = yes to avoid constraining the input coordinates. -74: -74: Setting the LD random seed to 1274935027 -74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 -74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: NOTE: 11 % of the run time was spent in domain decomposition, +74: 0 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: NOTE: 42 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: Setting the LD random seed to -190392337 +74: NOTE: 49 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (396 ms) +74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 +74: Setting the LD random seed to -137384042 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -285492,13 +285631,10 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -78264321 +74: Setting gen_seed to -1194344963 74: 74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might pro 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -285507,9 +285643,18 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Setting gen_seed to -270076481 +74: This run will generate roughly 0 Mb of data +74: Setting the LD random seed to 1543501567 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -76365837 +74: +74: Velocities were taken from a Maxwell distribution at 288 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285521,36 +285666,62 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: This run will generate roughly 0 Mb of data -74: duce artifacts. +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: There were 3 NOTEs +74: There were 2 NOTEs 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: For a correct single-point energy evaluation with nsteps = 0, use +74: continuation = yes to avoid constraining the input coordinates. +74: +74: Setting the LD random seed to -2435841 +74: Generating 1-4 interactions: fudge = 0.5 +74: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -1174405571 -74: Setting the LD random seed to 1970793455 +74: Generating 1-4 interactions: fudge = 0.5 +74: Setting the LD random seed to -286449681 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -285558,34 +285729,26 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 2147450878 -74: -74: Velocities were taken from a Maxwell distribution at 288 K -74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Setting gen_seed to -1403099139 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Velocities were taken from a Maxwell distribution at 268 K 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -55590981 +74: Setting gen_seed to 1760362431 74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 +74: Velocities were taken from a Maxwell distribution at 298 K 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: There were 3 NOTEs 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -285594,6 +285757,7 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285602,50 +285766,51 @@ 74: 74: 74: There were 2 NOTEs -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 3 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 0 out of 4 running as a composite GROMACS +74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread +74: This is simulation 0 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process 74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process +74: This is simulation 3 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: Using 1 OpenMP thread 74: -74: This is simulation 1 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Using 1 OpenMP thread 74: -74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: @@ -285654,33 +285819,28 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. +74: 1 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 0 steps, 0.0 ps. +74: 3 steps, 0.0 ps. 74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps. -74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 1 steps, 0.0 ps. +74: 0 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! @@ -285688,81 +285848,82 @@ 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: -74: NOTE: 13 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (6 ms) -74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 74: 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: Setting the LD random seed to -1107296898 +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (258 ms) +74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: For a correct single-point energy evaluation with nsteps = 0, use -74: continuation = yes to avoid constraining the input coordinates. -74: 74: Generating 1-4 interactions: fudge = 0.5 +74: Setting the LD random seed to 1303773179 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -142745601 -74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Setting the LD random seed to -536905121 +74: Setting the LD random seed to -67210529 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: +74: Setting gen_seed to -1146618513 +74: +74: Velocities were taken from a Maxwell distribution at 278 K +74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: Generating 1-4 interactions: fudge = 0.5 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data +74: There were 2 NOTEs +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: For a correct single-point energy evaluation with nsteps = 0, use +74: continuation = yes to avoid constraining the input coordinates. +74: +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -134824961 +74: Setting gen_seed to -587334721 74: 74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: There were 2 NOTEs -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -285770,6 +285931,7 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285778,8 +285940,8 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: @@ -285789,67 +285951,55 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 1 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 1 steps, 0.0 ps. -74: starting mdrun 'spc2' 74: 0 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! -74: -74: NOTE: 28 % of the run time was spent in domain decomposition, -74: 10 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in domain decomposition, +74: 9 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: NOTE: 7 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: 74: Writing final coordinates. 74: -74: NOTE: 47 % of the run time was spent communicating energies, +74: NOTE: 25 % of the run time was spent in domain decomposition, +74: 0 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 33 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (5 ms) -74: [----------] 4 tests from InNvt/MultiSimTest (55 ms total) +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (245 ms) +74: [----------] 4 tests from InNvt/MultiSimTest (1705 ms total) 74: 74: [----------] 2 tests from InNvt/MultiSimTerminationTest 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Setting the LD random seed to -1343490257 -74: Setting the LD random seed to -101728707 -74: -74: Setting the LD random seed to -40405508 +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimT +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTSetting the LD random seed to -576782435 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -285857,9 +286007,9 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -136839178 +74: Setting gen_seed to 973051871 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285870,7 +286020,23 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -627803458 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: Setting the LD random seed to -1753516545 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -285878,7 +286044,7 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 2069020479 +74: Setting gen_seed to -1145147977 74: 74: Velocities were taken from a Maxwell distribution at 278 K 74: @@ -285891,17 +286057,17 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Setting the LD random seed to -37791105 74: 74: Generated 3 of the 3 non-bonded parameter combinations -74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -1648772615 +74: Setting gen_seed to -378572834 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Velocities were taken from a Maxwell distribution at 268 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285912,8 +286078,7 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -285921,25 +286086,40 @@ 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs +74: Setting the LD random seed to -268570625 +74: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: Setting gen_seed to -29655113 +74: +74: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -285947,43 +286127,50 @@ 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Velocities were taken from a Maxwell distribution at 288 K 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There were 2 NOTEs +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +74: +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +74: 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: +74: This is simulation 0 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. +74: Using 1 MPI process +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +74: Using 1 MPI process +74: Using 1 OpenMP thread 74: 74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: @@ -285991,6 +286178,10 @@ 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285999,18 +286190,6 @@ 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. 74: -74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: -74: This is simulation 0 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread -74: -74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. @@ -286018,34 +286197,10 @@ 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. 74: -74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -21041865 -74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread -74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -286053,35 +286208,40 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. 74: -74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: 74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: -74: This is simulation 0 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: 74: Using 1 MPI process +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 1 out of 4 running as a composite GROMACS +74: +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -286090,10 +286250,13 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: -74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: +74: This is simulation 1 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: Using 1 OpenMP thread @@ -286105,11 +286268,15 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -286121,13 +286288,9 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). -74: starting mdrun 'spc2' -74: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: starting mdrun 'spc2' -74: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). -74: starting mdrun 'spc2' -74: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: Writing final coordinates. 74: @@ -286136,9 +286299,32 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (23 ms) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (407 ms) 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 -74: Setting the LD random seed to -814879953 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: Setting the LD random seed to -1501634753 +74: Setting the LD random seed to -35501 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -286146,9 +286332,9 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -541207044 +74: Setting gen_seed to -67117057 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 278 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286159,7 +286345,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to 486520575 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -286167,9 +286352,9 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -545327379 +74: Setting gen_seed to -1120928322 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286180,12 +286365,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: @@ -286196,14 +286375,23 @@ 74: 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +74: 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes +74: Using 1 OpenMP thread per MPI process +74: 74: Using 1 OpenMP thread per MPI process 74: 74: @@ -286214,32 +286402,7 @@ 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. 74: -74: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -286248,36 +286411,42 @@ 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. 74: -74: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 0.3%. -74: The balanceable part of the MD step is 7%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.0%. +74: Average load imbalance: 37.1%. +74: The balanceable part of the MD step is 14%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 5.1%. +74: +74: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +74: in the domain decomposition. +74: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +74: You can also consider manually changing the decomposition (option -dd); +74: e.g. by using fewer domains along the box dimension in which there is +74: considerable inhomogeneity in the simulated system. 74: -74: -74: NOTE: 45 % of the run time was spent communicating energies, +74: NOTE: 59 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 0.3%. -74: The balanceable part of the MD step is 7%, load imbalance is computed from this. +74: Average load imbalance: 0.2%. +74: The balanceable part of the MD step is 15%, load imbalance is computed from this. 74: Part of the total run time spent waiting due to load imbalance: 0.0%. 74: 74: -74: NOTE: 46 % of the run time was spent communicating energies, +74: NOTE: 50 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: @@ -286290,41 +286459,47 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -74: +74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). -74: starting mdrun 'spc2' -74: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). +74: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 74: -74: Writing final coordinates. +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! 74: -74: NOTE: 46 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! 74: 74: Writing final coordinates. 74: -74: NOTE: 47 % of the run time was spent communicating energies, +74: Writing final coordinates. +74: +74: NOTE: 42 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: +74: NOTE: 49 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (17 ms) -74: [----------] 2 tests from InNvt/MultiSimTerminationTest (43 ms total) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (403 ms) +74: [----------] 2 tests from InNvt/MultiSimTerminationTest (816 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 6 tests from 2 test suites ran. (183 ms total) +74: [==========] 6 tests from 2 test suites ran. (3447 ms total) 74: [ PASSED ] 6 tests. -74/91 Test #74: MdrunMultiSimTests ........................... Passed 0.56 sec +74/91 Test #74: MdrunMultiSimTests ........................... Passed 5.50 sec test 75 Start 75: MdrunMultiSimReplexTests @@ -286334,38 +286509,14 @@ 75: [==========] Running 5 tests from 2 test suites. 75: [----------] Global test environment set-up. 75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs +75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 +75: Setting the LD random seed to 1974247417 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to -10887745 -75: Setting the LD random seed to -47264265 -75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 -75: Setting the LD random seed to -478547487 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286373,9 +286524,9 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -33653337 +75: Setting gen_seed to -241474091 75: -75: Velocities were taken from a Maxwell distribution at 288 K +75: Velocities were taken from a Maxwell distribution at 278 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286384,8 +286535,16 @@ 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: This run will generate roughly 0 Mb of data +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: Setting the LD random seed to -918634537 +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286393,22 +286552,20 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -273173515 +75: Setting gen_seed to -178298946 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Velocities were taken from a Maxwell distribution at 298 K 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: Generating 1-4 interactions: fudge = 0.5 -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Setting gen_seed to -134222097 +75: There were 2 NOTEs 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -286416,56 +286573,65 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: +75: This run will generate roughly 0 Mb of data +75: Setting the LD random seed to -1073754375 75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: This run will generate roughly 0 Mb of data 75: -75: There were 2 NOTEs 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: There were 2 NOTEs 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: This run will generate roughly 0 Mb of data +75: Generated 3 of the 3 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to 1289617151 75: -75: This run will generate roughly 0 Mb of data +75: Velocities were taken from a Maxwell distribution at 268 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: There were 2 NOTEs +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to 1409282559 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Setting the LD random seed to -813711361 75: Generating 1-4 interactions: fudge = 0.5 75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 2030043135 +75: Setting gen_seed to -169877681 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: Velocities were taken from a Maxwell distribution at 288 K 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -286474,54 +286640,62 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: There were 2 NOTEs +75: +75: This run will generate roughly 0 Mb of data +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: -75: 75: This run will generate roughly 0 Mb of data 75: 75: There were 2 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: This is simulation 0 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: Using 1 MPI process +75: Using 1 OpenMP thread 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 3 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: This is simulation 1 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 1 MPI process 75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 0 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Using 1 OpenMP thread 75: -75: Using 1 MPI process +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: +75: This is simulation 3 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: -75: Using 1 OpenMP thread +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: Using 1 OpenMP thread +75: This is simulation 1 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: Using 1 OpenMP thread 75: 75: -75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -286536,6 +286710,7 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -286556,20 +286731,23 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (24 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (849 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 -75: Setting the LD random seed to -2055230929 -75: -75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -170068038 +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: Setting the LD random seed to -671305764 +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Setting the LD random seed to -268909570 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286577,51 +286755,56 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -143495233 +75: Setting gen_seed to 2146756031 75: 75: Velocities were taken from a Maxwell distribution at 278 K -75: Setting the LD random seed to 1069075886 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting the LD random seed to -1730113 +75: +75: There were 2 NOTEs +75: +75: There was 1 WARNING +75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: Setting the LD random seed to -672276708 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: 75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to 1537210367 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. +75: Velocities were taken from a Maxwell distribution at 288 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generating 1-4 interactions: fudge = 0.5 +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have @@ -286634,52 +286817,59 @@ 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: +75: Setting the LD random seed to 1289485885 75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Generating 1-4 interactions: fudge = 0.5 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Setting gen_seed to -536936482 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Velocities were taken from a Maxwell distribution at 298 K +75: Setting the LD random seed to -131099 +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: This run will generate roughly 0 Mb of data -75: Setting gen_seed to 1709047743 75: -75: Velocities were taken from a Maxwell distribution at 288 K +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Setting gen_seed to -606535721 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Velocities were taken from a Maxwell distribution at 268 K 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: This run will generate roughly 0 Mb of data 75: -75: Setting gen_seed to -18891273 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: There were 2 NOTEs 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: There was 1 WARNING 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -286696,19 +286886,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: -75: There was 1 WARNING 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -286717,19 +286896,15 @@ 75: There were 2 NOTEs 75: 75: There was 1 WARNING -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: There were 2 NOTEs +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: There was 1 WARNING +75: This run will generate roughly 0 Mb of data 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -286738,11 +286913,11 @@ 75: There were 2 NOTEs 75: 75: There was 1 WARNING -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -286751,7 +286926,7 @@ 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 4 running as a composite GROMACS +75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -286759,7 +286934,7 @@ 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 3 out of 4 running as a composite GROMACS +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -286811,32 +286986,25 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (13 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (539 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: Setting the LD random seed to -146547541 -75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: Generating 1-4 interactions: fudge = 0.5 -75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: There were 2 NOTEs +75: Setting the LD random seed to -281821444 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286844,9 +287012,9 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -314841226 +75: Setting gen_seed to 2138995694 75: -75: Velocities were taken from a Maxwell distribution at 298 K +75: Velocities were taken from a Maxwell distribution at 278 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286857,7 +287025,23 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -37977 +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs +75: Setting the LD random seed to -1667404009 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286865,9 +287049,9 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -211010569 +75: Setting gen_seed to 1857941483 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Velocities were taken from a Maxwell distribution at 298 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286878,29 +287062,18 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 2 running as a composite GROMACS +75: This is simulation 1 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes -75: Using 1 OpenMP thread per MPI process -75: -75: This is simulation 1 out of 2 running as a composite GROMACS +75: This is simulation 0 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes @@ -286911,6 +287084,8 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: Using 1 OpenMP thread per MPI process +75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -286928,40 +287103,31 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 17.0%. -75: The balanceable part of the MD step is 7%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.2%. +75: Average load imbalance: 2.9%. +75: The balanceable part of the MD step is 1%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.0%. 75: 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 41 % of the run time was spent in domain decomposition, +75: 0 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 22 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 3.7%. -75: The balanceable part of the MD step is 8%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.3%. +75: Average load imbalance: 35.6%. +75: The balanceable part of the MD step is 9%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.2%. 75: 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 43 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (12 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (361 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. -75: -75: Setting the LD random seed to -68241451 -75: Generating 1-4 interactions: fudge = 0.5 +75: Setting the LD random seed to -941884546 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286969,10 +287135,9 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -33832989 +75: Setting gen_seed to -1060946 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Velocities were taken from a Maxwell distribution at 278 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286996,6 +287161,31 @@ 75: We recommend using the C-rescale barostat instead. 75: 75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs +75: +75: There was 1 WARNING +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. +75: +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287006,7 +287196,7 @@ 75: There were 2 NOTEs 75: 75: There was 1 WARNING -75: Setting the LD random seed to -1073753089 +75: Setting the LD random seed to 2006818620 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -287014,35 +287204,21 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1869603769 +75: Setting gen_seed to -1476395013 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Velocities were taken from a Maxwell distribution at 298 K 75: -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: -75: There were 2 NOTEs -75: -75: There was 1 WARNING 75: This run will generate roughly 0 Mb of data -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: This is simulation 0 out of 2 running as a composite GROMACS @@ -287051,6 +287227,9 @@ 75: Using 2 MPI processes 75: Using 1 OpenMP thread per MPI process 75: +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: This is simulation 1 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: @@ -287079,26 +287258,26 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 42.0%. +75: Average load imbalance: 3.0%. 75: The balanceable part of the MD step is 10%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 4.4%. +75: Part of the total run time spent waiting due to load imbalance: 0.3%. 75: 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 54 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 28.1%. -75: The balanceable part of the MD step is 11%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.9%. +75: Average load imbalance: 28.4%. +75: The balanceable part of the MD step is 8%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.2%. 75: 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 57 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (13 ms) -75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (64 ms total) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (305 ms) +75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (2115 ms total) 75: 75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 75: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -287108,79 +287287,57 @@ 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to 1541373950 -75: -75: Generated 3 of the 3 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Setting the LD random seed to -270534673 75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to 2146564095 -75: -75: Velocities were taken from a Maxwell distribution at 278 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Setting the LD random seed to -487213250 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -1656751621 -75: Setting the LD random seed to -1253601812 +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Setting gen_seed to -1216549967 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Generating 1-4 interactions: fudge = 0.5 +75: Velocities were taken from a Maxwell distribution at 278 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: Setting the LD random seed to -2295041 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -42082313 +75: Setting gen_seed to -806093897 75: -75: Velocities were taken from a Maxwell distribution at 288 K +75: Velocities were taken from a Maxwell distribution at 268 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Setting gen_seed to -274737234 +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: This run will generate roughly 0 Mb of data +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: @@ -287188,14 +287345,13 @@ 75: 75: This run will generate roughly 0 Mb of data 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: There were 2 NOTEs -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have @@ -287212,60 +287368,34 @@ 75: 75: 75: There were 2 NOTEs -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -75: -75: This is simulation 3 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 1 MPI process -75: Using 1 OpenMP thread -75: 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 100 steps, 0.1 ps. +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: This is simulation 2 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Using 1 MPI process -75: Using 1 OpenMP thread 75: 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 100 steps, 0.1 ps. +75: There were 2 NOTEs +75: Setting the LD random seed to 2144329723 75: -75: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: This is simulation 1 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Using 1 MPI process -75: Using 1 OpenMP thread +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to -6307938 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 100 steps, 0.1 ps. +75: Velocities were taken from a Maxwell distribution at 288 K 75: -75: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -287275,17 +287405,11 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -587270721 -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -137372161 +75: Setting gen_seed to -210053386 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: Velocities were taken from a Maxwell distribution at 298 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -287296,6 +287420,7 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287304,14 +287429,41 @@ 75: 75: 75: There were 2 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: +75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: +75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: 75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process +75: This is simulation 2 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 1 MPI process +75: This is simulation 1 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 1 MPI process +75: This is simulation 3 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 1 MPI process +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread +75: 75: Using 1 OpenMP thread 75: 75: @@ -287319,47 +287471,69 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 100 steps, 0.1 ps. 75: -75: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: -75: Writing final coordinates. +75: Step 0: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: starting mdrun 'spc2' +75: 100 steps, 0.1 ps. 75: -75: Writing final coordinates. +75: Step 0: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: starting mdrun 'spc2' +75: 100 steps, 0.1 ps. +75: starting mdrun 'spc2' +75: 100 steps, 0.1 ps. 75: -75: Writing final coordinates. +75: Step 0: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: -75: Writing final coordinates. -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: -75: This is simulation 3 out of 4 running as a composite GROMACS +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -75: 75: 75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread 75: -75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +75: This is simulation 3 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: 75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: @@ -287367,13 +287541,10 @@ 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: -75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -75: +75: Using 1 OpenMP thread 75: -75: This is simulation 0 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Using 1 OpenMP thread 75: -75: Using 1 MPI process 75: Using 1 OpenMP thread 75: 75: @@ -287397,13 +287568,13 @@ 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 75: 75: Writing final coordinates. 75: @@ -287412,13 +287583,13 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (34 ms) -75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (34 ms total) +75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (1432 ms) +75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (1455 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 5 tests from 2 test suites ran. (198 ms total) +75: [==========] 5 tests from 2 test suites ran. (4471 ms total) 75: [ PASSED ] 5 tests. -75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 0.57 sec +75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 6.29 sec test 76 Start 76: MdrunMultiSimReplexEquivalenceTests @@ -287430,25 +287601,25 @@ 76: [----------] 8 tests from LF/ReplicaExchangeTest 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -287457,31 +287628,25 @@ 76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 278 K +76: +76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -287489,11 +287654,6 @@ 76: 76: There were 2 NOTEs 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -287502,6 +287662,9 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -287510,22 +287673,21 @@ 76: 76: There were 2 NOTEs 76: -76: This run will generate roughly 0 Mb of data +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: This run will generate roughly 0 Mb of data 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Velocities were taken from a Maxwell distribution at 268 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287536,36 +287698,45 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: There were 2 NOTEs 76: +76: This run will generate roughly 0 Mb of data 76: +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data +76: There were 2 NOTEs 76: -76: This run will generate roughly 0 Mb of data +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: There were 2 NOTEs +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: There were 2 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -287574,19 +287745,19 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 1 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -287643,16 +287814,16 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (284 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (5547 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287674,13 +287845,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287701,42 +287872,33 @@ 76: first with Berendsen pressure coupling. If you are not equilibrating the 76: system, you can probably ignore this warning. 76: -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Velocities were taken from a Maxwell distribution at 278 K 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: There were 2 NOTEs 76: -76: Velocities were taken from a Maxwell distribution at 268 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: There was 1 WARNING 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -287744,25 +287906,24 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: 76: This run will generate roughly 0 Mb of data 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Velocities were taken from a Maxwell distribution at 288 K 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: There were 2 NOTEs +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: There was 1 WARNING +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287774,7 +287935,12 @@ 76: 76: There was 1 WARNING 76: -76: This run will generate roughly 0 Mb of data +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 268 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -287782,10 +287948,8 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -287794,8 +287958,15 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287806,21 +287977,21 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: 76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs 76: 76: There was 1 WARNING -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: @@ -287828,27 +287999,17 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 2 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 3 out of 4 running as a composite GROMACS +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: Using 1 OpenMP thread -76: -76: Using 1 OpenMP thread -76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -287859,16 +288020,32 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: This is simulation 2 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 1 MPI process +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -287876,12 +288053,6 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -287898,7 +288069,7 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (217 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (3679 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -287923,24 +288094,24 @@ 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -287949,64 +288120,49 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Velocities were taken from a Maxwell distribution at 268 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 3 NOTEs 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -288017,13 +288173,14 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: +76: Velocities were taken from a Maxwell distribution at 298 K 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -288031,13 +288188,25 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: There were 3 NOTEs +76: This run will generate roughly 0 Mb of data 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288045,6 +288214,8 @@ 76: 76: There were 3 NOTEs 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -288052,41 +288223,17 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 3 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: This is simulation 0 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 2 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: Using 1 OpenMP thread -76: -76: Using 1 OpenMP thread -76: 76: Using 1 OpenMP thread 76: 76: @@ -288094,16 +288241,40 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 1 MPI process +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 3 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 1 MPI process +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 2 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 1 MPI process +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -288133,21 +288304,21 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (204 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (4538 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288174,18 +288345,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288193,18 +288364,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288222,30 +288393,39 @@ 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Velocities were taken from a Maxwell distribution at 298 K 76: -76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: There were 3 NOTEs 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: There was 1 WARNING +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -288253,30 +288433,32 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: Velocities were taken from a Maxwell distribution at 268 K 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 288 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288285,7 +288467,6 @@ 76: There were 3 NOTEs 76: 76: There was 1 WARNING -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -288296,8 +288477,9 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288306,7 +288488,6 @@ 76: There were 3 NOTEs 76: 76: There was 1 WARNING -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -288317,38 +288498,28 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 3 NOTEs -76: -76: There was 1 WARNING -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 3 out of 4 running as a composite GROMACS +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 1 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -288408,7 +288579,7 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (206 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (4388 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -288422,61 +288593,61 @@ 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 278 K -76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: There were 2 NOTEs 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: This run will generate roughly 0 Mb of data 76: +76: Generated 330891 of the 330891 1-4 parameter combinations 76: +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Velocities were taken from a Maxwell distribution at 298 K +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: This run will generate roughly 0 Mb of data +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: 76: -76: There were 2 NOTEs 76: 76: There were 2 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -288492,8 +288663,8 @@ 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process -76: Using 1 OpenMP thread per MPI process 76: +76: Using 1 OpenMP thread per MPI process 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -288517,23 +288688,30 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.8%. -76: The balanceable part of the MD step is 49%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.4%. +76: Average load imbalance: 0.3%. +76: The balanceable part of the MD step is 37%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: 76: +76: NOTE: 39 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.1%. -76: The balanceable part of the MD step is 49%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 4.2%. +76: The balanceable part of the MD step is 2%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: 76: +76: NOTE: 6 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (197 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (3481 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -288542,6 +288720,14 @@ 76: verlet-buffer-tolerance. 76: 76: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are generating velocities so I am assuming you are equilibrating a +76: system. You are using Parrinello-Rahman pressure coupling, but this can +76: be unstable for equilibration. If your system crashes, try equilibrating +76: first with Berendsen pressure coupling. If you are not equilibrating the +76: system, you can probably ignore this warning. +76: +76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using @@ -288551,28 +288737,14 @@ 76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can -76: be unstable for equilibrati -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are generating velocities so I am assuming you are equilibrating a -76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating 76: first with Berendsen pressure coupling. If you are not equilibrating the 76: system, you can probably ignore this warning. 76: -76: on. If your system crashes, try equilibrating -76: first with Berendsen pressure coupling. If you are not equilibrating the -76: system, you can probably ignore this warning. -76: +76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 -76: Generating 1-4 interactions: fudge = 0.5 -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 298 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: @@ -288586,31 +288758,29 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs 76: 76: There was 1 WARNING 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288620,9 +288790,17 @@ 76: 76: There was 1 WARNING 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: @@ -288632,13 +288810,13 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI processThis is simulation 1 out of 2 running as a composite GROMACS +76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: -76: +76: Using 1 OpenMP thread per MPI process 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -288661,44 +288839,61 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.0%. -76: The balanceable part of the MD step is 50%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 37.6%. +76: The balanceable part of the MD step is 15%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 5.6%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: +76: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +76: in the domain decomposition. +76: You can consider manually changing the decomposition (option -dd); +76: e.g. by using fewer domains along the box dimension in which there is +76: considerable inhomogeneity in the simulated system. +76: +76: NOTE: 32 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 8 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.0%. -76: The balanceable part of the MD step is 50%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 2.5%. +76: The balanceable part of the MD step is 1%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.0%. +76: 76: +76: NOTE: 19 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (197 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (2600 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -288709,27 +288904,11 @@ 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 298 K 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -288738,8 +288917,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -288749,25 +288927,42 @@ 76: 76: There were 3 NOTEs 76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 1 out of 2 running as a composite GROMACS +76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 0 out of 2 running as a composite GROMACS +76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes @@ -288780,6 +288975,8 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -288787,47 +288984,51 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.4%. -76: The balanceable part of the MD step is 51%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Average load imbalance: 0.2%. +76: The balanceable part of the MD step is 39%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: 76: +76: NOTE: 8 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: +76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.3%. -76: The balanceable part of the MD step is 52%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Average load imbalance: 3.4%. +76: The balanceable part of the MD step is 12%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: +76: +76: NOTE: 8 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (196 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (3166 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288835,45 +289036,37 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating 76: first with Berendsen pressure coupling. If you are not equilibrating the 76: system, you can probably ignore this warning. 76: -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: 76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288883,6 +289076,8 @@ 76: 76: There was 1 WARNING 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -288891,16 +289086,14 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288910,24 +289103,24 @@ 76: 76: There was 1 WARNING 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 1 out of 2 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI process -76: 76: Using 1 OpenMP thread per MPI process 76: 76: @@ -288935,6 +289128,14 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 1 out of 2 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 2 MPI processes +76: Using 1 OpenMP thread per MPI process +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -288952,47 +289153,58 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.6%. -76: The balanceable part of the MD step is 47%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 2.0%. +76: The balanceable part of the MD step is 6%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: +76: NOTE: 18 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.7%. -76: The balanceable part of the MD step is 45%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 1.6%. +76: The balanceable part of the MD step is 35%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. +76: 76: +76: NOTE: 16 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 15 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (198 ms) -76: [----------] 8 tests from LF/ReplicaExchangeTest (1706 ms total) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (2679 ms) +76: [----------] 8 tests from LF/ReplicaExchangeTest (30325 ms total) 76: 76: [----------] 2 tests from VV/ReplicaExchangeTest 76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -289002,23 +289214,31 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 2 NOTEs +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -289027,16 +289247,16 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 2 NOTEs -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -289046,28 +289266,22 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: 76: This run will generate roughly 0 Mb of data 76: -76: There were 2 NOTEs -76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 288 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: There were 2 NOTEs 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -289077,16 +289291,22 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 268 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 2 NOTEs -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -289097,19 +289317,11 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -289186,39 +289398,33 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (247 ms) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (4138 ms) 76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: 76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -289228,23 +289434,31 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 2 NOTEs -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: There were 2 NOTEs +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -289252,11 +289466,9 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: There were 2 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -289270,8 +289482,8 @@ 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process -76: Using 1 OpenMP thread per MPI process 76: +76: Using 1 OpenMP thread per MPI process 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -289295,29 +289507,39 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.9%. -76: The balanceable part of the MD step is 38%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 1.8%. +76: The balanceable part of the MD step is 2%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.0%. +76: 76: +76: NOTE: 15 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 14 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.5%. -76: The balanceable part of the MD step is 37%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 3.5%. +76: The balanceable part of the MD step is 1%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.0%. 76: +76: +76: NOTE: 14 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (201 ms) -76: [----------] 2 tests from VV/ReplicaExchangeTest (450 ms total) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (3100 ms) +76: [----------] 2 tests from VV/ReplicaExchangeTest (7299 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 2 test suites ran. (2243 ms total) +76: [==========] 10 tests from 2 test suites ran. (38339 ms total) 76: [ PASSED ] 10 tests. -76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 2.62 sec +76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 40.59 sec test 77 Start 77: MdrunMpi1RankPmeTests @@ -289327,13 +289549,6 @@ 77: [==========] Running 19 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 19 tests from ReproducesEnergies/PmeTest -77: Setting the LD random seed to 1054277030 -77: -77: Generated 8 of the 10 non-bonded parameter combinations -77: -77: Excluding 2 bonded neighbours molecule type 'Methanol' -77: -77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group rest is 12.00 77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 77: @@ -289342,6 +289557,22 @@ 77: determining the Verlet buffer size 77: 77: +77: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: The optimal PME mesh load for parallel simulations is below 0.5 +77: and for highly parallel simulations between 0.25 and 0.33, +77: for higher performance, increase the cut-off and the PME grid spacing. +77: +77: +77: +77: There were 2 NOTEs +77: Setting the LD random seed to -296833043 +77: +77: Generated 8 of the 10 non-bonded parameter combinations +77: +77: Excluding 2 bonded neighbours molecule type 'Methanol' +77: +77: Excluding 2 bonded neighbours molecule type 'SOL' +77: 77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 77: 77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K @@ -289354,24 +289585,10 @@ 77: Calculating fourier grid dimensions for X Y Z 77: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 77: -77: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: The optimal PME mesh load for parallel simulations is below 0.5 -77: and for highly parallel simulations between 0.25 and 0.33, -77: for higher performance, increase the cut-off and the PME grid spacing. -77: -77: -77: 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: 77: This run will generate roughly 0 Mb of data -77: -77: There were 2 NOTEs -77: -77: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: For a correct single-point energy evaluation with nsteps = 0, use -77: continuation = yes to avoid constraining the input coordinates. -77: -77: Setting the LD random seed to -145522985 +77: Setting the LD random seed to -1631585292 77: 77: Generated 8 of the 10 non-bonded parameter combinations 77: @@ -289382,13 +289599,6 @@ 77: Searching the wall atom type(s) 77: 77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -77: Number of degrees of freedom in T-Coupling group rest is 13.00 -77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -77: -77: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: NVE simulation: will use the initial temperature of 966.268 K for -77: determining the Verlet buffer size -77: 77: 77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 77: @@ -289402,6 +289612,21 @@ 77: 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: +77: This run will generate roughly 0 Mb of data +77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu +77: +77: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: For a correct single-point energy evaluation with nsteps = 0, use +77: continuation = yes to avoid constraining the input coordinates. +77: +77: Number of degrees of freedom in T-Coupling group rest is 13.00 +77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +77: +77: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: NVE simulation: will use the initial temperature of 966.268 K for +77: determining the Verlet buffer size +77: +77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: The optimal PME mesh load for parallel simulations is below 0.5 77: and for highly parallel simulations between 0.25 and 0.33, @@ -289409,11 +289634,8 @@ 77: 77: 77: -77: This run will generate roughly 0 Mb of data -77: 77: There were 3 NOTEs -77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -289426,15 +289648,15 @@ 77: 20 steps, 0.0 ps. 77: 77: Writing final coordinates. -77: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (157 ms) -77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.035 0.017 199.4 +77: Time: 0.171 0.086 199.7 77: (ns/day) (hour/ns) -77: Performance: 104.868 0.229 +77: Performance: 21.212 1.131 77: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (593 ms) +77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -289445,15 +289667,7 @@ 77: 77: starting mdrun 'spc-and-methanol' 77: 20 steps, 0.0 ps. -77: -77: Writing final coordinates. -77: -77: Core t (s) Wall t (s) (%) -77: Time: 0.029 0.014 199.3 -77: (ns/day) (hour/ns) -77: Performance: 125.530 0.191 -77: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (20 ms) +77: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (150 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -289479,7 +289693,15 @@ 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: +77: Writing final coordinates. +77: +77: Core t (s) Wall t (s) (%) +77: Time: 0.225 0.113 199.8 +77: (ns/day) (hour/ns) +77: Performance: 16.099 1.491 +77: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -289492,11 +289714,11 @@ 77: 0 steps, 0.0 ps. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 193.9 +77: Time: 0.012 0.006 194.3 77: (ns/day) (hour/ns) -77: Performance: 41.496 0.578 +77: Performance: 14.086 1.704 77: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (513 ms) +77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1741 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -289577,7 +289799,7 @@ 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -289590,7 +289812,7 @@ 77: 20 steps, 0.0 ps. 77: 77: Writing final coordinates. -77: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (22 ms) +77: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (121 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -289607,16 +289829,10 @@ 77: Non-GPU build of GROMACS. 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -77: [----------] 19 tests from ReproducesEnergies/PmeTest (717 ms total) +77: [----------] 19 tests from ReproducesEnergies/PmeTest (2610 ms total) 77: 77: [----------] Global test environment tear-down -77: -77: Core t (s) Wall t (s) (%) -77: Time: 0.033 0.017 199.4 -77: (ns/day) (hour/ns) -77: Performance: 109.746 0.219 -77: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [==========] 19 tests from 1 test suite ran. (739 ms total) +77: [==========] 19 tests from 1 test suite ran. (2860 ms total) 77: [ PASSED ] 4 tests. 77: [ SKIPPED ] 15 tests, listed below: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -289634,7 +289850,14 @@ 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 1.10 sec +77: +77: Core t (s) Wall t (s) (%) +77: Time: 0.172 0.086 199.7 +77: (ns/day) (hour/ns) +77: Performance: 21.096 1.138 +77: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 +77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 4.19 sec test 78 Start 78: MdrunMpi2RankPmeTests @@ -289644,25 +289867,34 @@ 78: [==========] Running 19 tests from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 19 tests from ReproducesEnergies/PmeTest -78: Setting the LD random seed to -1079642256 +78: Number of degrees of freedom in T-Coupling group rest is 12.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: NVE simulation: will use the initial temperature of 1046.791 K for +78: determining the Verlet buffer size +78: +78: +78: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: +78: There were 2 NOTEs +78: Setting the LD random seed to -582255879 78: 78: Generated 8 of the 10 non-bonded parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'Methanol' 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: Number of degrees of freedom in T-Coupling group rest is 12.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: NVE simulation: will use the initial temperature of 1046.791 K for -78: determining the Verlet buffer size -78: -78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -289675,28 +289907,15 @@ 78: 78: This run will generate roughly 0 Mb of data 78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: -78: There were 2 NOTEs -78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to 2062942189 +78: Setting the LD random seed to -8460570 78: 78: Generated 8 of the 10 non-bonded parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'Methanol' -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Searching the wall atom type(s) 78: Number of degrees of freedom in T-Coupling group rest is 13.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -289705,6 +289924,19 @@ 78: determining the Verlet buffer size 78: 78: +78: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: +78: There were 3 NOTEs +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Searching the wall atom type(s) +78: 78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K @@ -289719,18 +289951,9 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: -78: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -289741,28 +289964,29 @@ 78: 78: starting mdrun 'spc-and-methanol' 78: 20 steps, 0.0 ps. +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1111 ms) +78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 78: 78: Writing final coordinates. 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 10.3%. -78: The balanceable part of the MD step is 10%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 19.8%. +78: The balanceable part of the MD step is 16%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.1%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 22 % of the run time was spent communicating energies, +78: NOTE: 16 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.054 0.014 397.4 +78: Time: 2.130 0.533 399.9 78: (ns/day) (hour/ns) -78: Performance: 133.392 0.180 +78: Performance: 3.406 7.046 78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (150 ms) -78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -289778,21 +290002,24 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 11.8%. -78: The balanceable part of the MD step is 10%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 41.3%. +78: The balanceable part of the MD step is 9%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.6%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 18 % of the run time was spent communicating energies, +78: NOTE: 10 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.046 0.012 397.1 +78: Time: 4.016 1.022 392.9 78: (ns/day) (hour/ns) -78: Performance: 155.369 0.154 +78: Performance: 1.775 13.521 78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (18 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (1166 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -289800,8 +290027,6 @@ 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: @@ -289811,19 +290036,23 @@ 78: 78: starting mdrun 'spc-and-methanol' 78: 0 steps, 0.0 ps. -78: -78: Core t (s) Wall t (s) (%) -78: Time: 0.005 0.001 371.9 -78: (ns/day) (hour/ns) -78: Performance: 67.296 0.357 -78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (495 ms) +78: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (2225 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu +78: +78: NOTE: 19 % of the run time was spent in domain decomposition, +78: 5 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: Core t (s) Wall t (s) (%) +78: Time: 0.165 0.042 397.3 +78: (ns/day) (hour/ns) +78: Performance: 2.076 11.561 +78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -289837,14 +290066,14 @@ 78: 78: Writing final coordinates. 78: +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (805 ms) +78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 78: Core t (s) Wall t (s) (%) -78: Time: 0.229 0.057 399.7 +78: Time: 2.169 0.544 398.9 78: (ns/day) (hour/ns) -78: Performance: 31.632 0.759 +78: Performance: 3.337 7.191 78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (103 ms) -78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -289857,13 +290086,7 @@ 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. -78: -78: Core t (s) Wall t (s) (%) -78: Time: 0.061 0.015 398.7 -78: (ns/day) (hour/ns) -78: Performance: 118.705 0.202 -78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (19 ms) +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (273 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -289871,7 +290094,13 @@ 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: +78: Core t (s) Wall t (s) (%) +78: Time: 0.994 0.249 399.6 +78: (ns/day) (hour/ns) +78: Performance: 7.297 3.289 +78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -289884,17 +290113,17 @@ 78: 0 steps, 0.0 ps. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.759 0.190 399.5 +78: Time: 2.154 0.539 399.5 78: (ns/day) (hour/ns) -78: Performance: 0.455 52.766 +78: Performance: 0.160 149.755 78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (379 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (1088 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -289907,32 +290136,15 @@ 78: 20 steps, 0.0 ps. 78: 78: Writing final coordinates. -78: -78: -78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 12.7%. -78: The balanceable part of the MD step is 9%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. -78: -78: -78: NOTE: 21 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: -78: Core t (s) Wall t (s) (%) -78: Time: 0.052 0.013 397.3 -78: (ns/day) (hour/ns) -78: Performance: 139.412 0.172 -78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (19 ms) +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (569 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -78: [----------] 19 tests from ReproducesEnergies/PmeTest (1188 ms total) +78: [----------] 19 tests from ReproducesEnergies/PmeTest (7243 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 19 tests from 1 test suite ran. (1212 ms total) +78: [==========] 19 tests from 1 test suite ran. (7544 ms total) 78: [ PASSED ] 7 tests. 78: [ SKIPPED ] 12 tests, listed below: 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -289947,7 +290159,31 @@ 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 1.57 sec +78: +78: +78: Dynamic load balancing report: +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 53.1%. +78: The balanceable part of the MD step is 12%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 6.1%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: +78: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. +78: +78: NOTE: 14 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: +78: Core t (s) Wall t (s) (%) +78: Time: 2.062 0.516 399.9 +78: (ns/day) (hour/ns) +78: Performance: 3.519 6.821 +78: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 +78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 9.03 sec test 79 Start 79: MdrunCoordinationBasicTests1Rank @@ -289968,9 +290204,6 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -289978,6 +290211,11 @@ 79: determining the Verlet buffer size 79: 79: +79: There were 3 NOTEs +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -289987,9 +290225,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290004,9 +290240,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.037 0.037 99.7 79: (ns/day) (hour/ns) -79: Performance: 149.889 0.160 +79: Performance: 39.970 0.600 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290020,12 +290256,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -290036,9 +290266,15 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290053,12 +290289,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.3 +79: Time: 0.027 0.027 99.6 79: (ns/day) (hour/ns) -79: Performance: 283.168 0.085 +79: Performance: 54.652 0.439 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290073,15 +290310,8 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -290092,6 +290322,12 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). @@ -290102,7 +290338,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290117,9 +290353,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.4 +79: Time: 0.028 0.028 99.7 79: (ns/day) (hour/ns) -79: Performance: 278.407 0.086 +79: Performance: 51.930 0.462 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290133,9 +290369,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290143,16 +290376,6 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -290162,7 +290385,20 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290177,26 +290413,14 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.038 0.038 99.7 79: (ns/day) (hour/ns) -79: Performance: 199.779 0.120 +79: Performance: 38.417 0.625 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -79: that with the Verlet scheme, nstlist has no effect on the accuracy of -79: your simulation. -79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -79: setting nstcomm equal to nstcalcenergy for less overhead -79: 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -290208,6 +290432,18 @@ 79: 79: This run will generate roughly 0 Mb of data 79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +79: that with the Verlet scheme, nstlist has no effect on the accuracy of +79: your simulation. +79: +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +79: setting nstcomm equal to nstcalcenergy for less overhead +79: +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: NVE simulation: will use the initial temperature of 68.810 K for 79: determining the Verlet buffer size @@ -290222,7 +290458,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290237,11 +290473,24 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.3 +79: Time: 0.118 0.118 99.9 79: (ns/day) (hour/ns) -79: Performance: 234.207 0.102 +79: Performance: 12.442 1.929 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290253,9 +290502,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290263,16 +290509,6 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -290282,7 +290518,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290297,18 +290533,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.4 +79: Time: 0.035 0.035 99.7 79: (ns/day) (hour/ns) -79: Performance: 232.037 0.103 +79: Performance: 41.723 0.575 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms) -79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (68 ms total) +79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (425 ms) +79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (426 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 1 test from 1 test suite ran. (83 ms total) +79: [==========] 1 test from 1 test suite ran. (629 ms total) 79: [ PASSED ] 1 test. -79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 0.44 sec +79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 2.01 sec test 80 Start 80: MdrunCoordinationBasicTests2Ranks @@ -290332,12 +290568,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -290348,9 +290578,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -290366,19 +290602,28 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 30.9%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 11.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 11.8 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 57 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 198.8 +80: Time: 0.203 0.113 179.0 80: (ns/day) (hour/ns) -80: Performance: 102.116 0.235 +80: Performance: 12.974 1.850 +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290389,9 +290634,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290399,6 +290641,8 @@ 80: determining the Verlet buffer size 80: 80: +80: There were 3 NOTEs +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290408,9 +290652,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -290427,23 +290669,26 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. +80: Average load imbalance: 0.9%. 80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 57 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 197.3 +80: Time: 0.088 0.046 190.6 80: (ns/day) (hour/ns) -80: Performance: 302.732 0.079 +80: Performance: 31.911 0.752 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290458,9 +290703,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290468,16 +290710,6 @@ 80: determining the Verlet buffer size 80: 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). 80: Other settings require a global communication frequency of 4. @@ -290487,7 +290719,17 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -290500,26 +290742,32 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: +80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 76.8%. +80: The balanceable part of the MD step is 16%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 12.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 12.2 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 53 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 196.2 +80: Time: 0.085 0.042 199.1 80: (ns/day) (hour/ns) -80: Performance: 305.464 0.079 +80: Performance: 34.570 0.694 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290532,8 +290780,6 @@ 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290541,16 +290787,6 @@ 80: determining the Verlet buffer size 80: 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). 80: Other settings require a global communication frequency of 100. @@ -290560,7 +290796,19 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -290577,22 +290825,25 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 7%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.8 +80: Time: 0.082 0.041 199.5 80: (ns/day) (hour/ns) -80: Performance: 233.003 0.103 +80: Performance: 35.796 0.670 +80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290604,15 +290855,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -290623,6 +290865,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). @@ -290633,7 +290881,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -290650,22 +290898,39 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 4%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 31 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.8 +80: Time: 0.049 0.025 195.6 80: (ns/day) (hour/ns) -80: Performance: 233.679 0.103 +80: Performance: 58.288 0.412 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290677,9 +290942,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290687,16 +290949,6 @@ 80: determining the Verlet buffer size 80: 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). 80: Other settings require a global communication frequency of 100. @@ -290706,7 +290958,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -290719,33 +290971,37 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. +80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 4%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 21 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 197.5 +80: Time: 0.081 0.041 199.1 80: (ns/day) (hour/ns) -80: Performance: 259.388 0.093 -80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Performance: 35.902 0.668 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (74 ms) -80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (74 ms total) +80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (497 ms) +80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (511 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 1 test from 1 test suite ran. (91 ms total) +80: [==========] 1 test from 1 test suite ran. (766 ms total) 80: [ PASSED ] 1 test. -80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 0.44 sec +80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 2.20 sec test 81 Start 81: MdrunCoordinationCouplingTests1Rank @@ -290756,6 +291012,19 @@ 81: [----------] Global test environment set-up. 81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290766,9 +291035,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290776,18 +291042,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: 81: There were 3 NOTEs -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290802,9 +291058,10 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.035 0.035 99.6 81: (ns/day) (hour/ns) -81: Performance: 167.017 0.144 +81: Performance: 41.955 0.572 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290815,9 +291072,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290825,6 +291079,10 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290834,9 +291092,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290851,9 +291107,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.5 +81: Time: 0.009 0.009 98.6 81: (ns/day) (hour/ns) -81: Performance: 290.731 0.083 +81: Performance: 161.467 0.149 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -290867,8 +291123,6 @@ 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: 81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290876,16 +291130,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 4. @@ -290895,7 +291139,19 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290910,12 +291166,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.004 99.4 +81: Time: 0.011 0.011 97.6 81: (ns/day) (hour/ns) -81: Performance: 349.458 0.069 +81: Performance: 132.346 0.181 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290926,9 +291195,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290936,16 +291202,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -290955,7 +291211,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290970,11 +291226,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.014 0.015 98.8 81: (ns/day) (hour/ns) -81: Performance: 216.412 0.111 +81: Performance: 101.272 0.237 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290986,9 +291255,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290996,16 +291262,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -291015,7 +291271,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291030,11 +291286,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.019 0.019 99.2 81: (ns/day) (hour/ns) -81: Performance: 214.267 0.112 +81: Performance: 75.363 0.318 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291046,15 +291303,8 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291065,6 +291315,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). @@ -291075,7 +291331,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291088,15 +291344,15 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (212 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.023 0.024 99.2 81: (ns/day) (hour/ns) -81: Performance: 216.945 0.111 +81: Performance: 62.146 0.386 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (62 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291114,8 +291370,6 @@ 81: We recommend using the C-rescale barostat instead. 81: 81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -291123,6 +291377,14 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291132,12 +291394,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: @@ -291151,9 +291407,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.020 0.020 99.5 81: (ns/day) (hour/ns) -81: Performance: 217.874 0.110 +81: Performance: 73.023 0.329 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291170,9 +291426,6 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -291180,6 +291433,13 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291189,11 +291449,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291208,9 +291464,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.022 0.022 98.6 81: (ns/day) (hour/ns) -81: Performance: 279.811 0.086 +81: Performance: 65.843 0.365 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291239,20 +291495,10 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291264,15 +291510,26 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.005 99.4 +81: Time: 0.009 0.009 98.6 81: (ns/day) (hour/ns) -81: Performance: 325.080 0.074 +81: Performance: 167.695 0.143 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291289,15 +291546,8 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291308,11 +291558,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291327,9 +291583,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.026 0.026 99.6 81: (ns/day) (hour/ns) -81: Performance: 214.954 0.112 +81: Performance: 57.251 0.419 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -291359,6 +291615,12 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291367,13 +291629,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: @@ -291387,9 +291643,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.020 0.021 98.4 81: (ns/day) (hour/ns) -81: Performance: 241.166 0.100 +81: Performance: 71.312 0.337 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -291412,12 +291668,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291428,11 +291678,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291447,13 +291703,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.016 0.017 98.0 81: (ns/day) (hour/ns) -81: Performance: 221.867 0.108 +81: Performance: 87.381 0.275 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (60 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (207 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291464,9 +291721,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -291474,18 +291731,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291496,13 +291743,23 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.021 0.021 98.3 81: (ns/day) (hour/ns) -81: Performance: 207.169 0.116 +81: Performance: 68.950 0.348 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291513,9 +291770,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -291523,6 +291777,12 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291532,10 +291792,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: @@ -291549,12 +291805,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.025 0.025 99.5 81: (ns/day) (hour/ns) -81: Performance: 186.974 0.128 +81: Performance: 58.691 0.409 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291564,15 +291821,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291582,10 +291832,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291600,12 +291856,22 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.018 0.018 99.3 81: (ns/day) (hour/ns) -81: Performance: 280.550 0.086 +81: Performance: 82.705 0.290 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291616,28 +291882,18 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: NVE simulation: will use the initial temperature of 68.810 K for 81: determining the Verlet buffer size 81: -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291652,11 +291908,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.020 0.020 99.4 81: (ns/day) (hour/ns) -81: Performance: 217.797 0.110 +81: Performance: 71.897 0.334 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291668,9 +291937,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -291678,18 +291944,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291704,9 +291960,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.012 0.012 99.0 81: (ns/day) (hour/ns) -81: Performance: 219.817 0.109 +81: Performance: 119.907 0.200 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -291723,12 +291979,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291739,9 +291989,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291754,15 +292010,16 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (243 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.015 0.015 98.7 81: (ns/day) (hour/ns) -81: Performance: 216.846 0.111 +81: Performance: 95.343 0.252 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (64 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291773,15 +292030,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291792,9 +292042,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291809,9 +292065,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.008 99.6 +81: Time: 0.033 0.033 99.6 81: (ns/day) (hour/ns) -81: Performance: 195.388 0.123 +81: Performance: 44.546 0.539 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291822,9 +292083,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -291832,18 +292090,14 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291855,15 +292109,18 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.017 0.017 99.3 81: (ns/day) (hour/ns) -81: Performance: 256.200 0.094 +81: Performance: 87.031 0.276 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291873,15 +292130,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291892,9 +292142,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291909,12 +292165,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.024 0.024 99.6 81: (ns/day) (hour/ns) -81: Performance: 302.197 0.079 +81: Performance: 60.384 0.397 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291925,15 +292182,8 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -291944,9 +292194,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -291961,9 +292217,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.019 0.019 99.3 81: (ns/day) (hour/ns) -81: Performance: 224.601 0.107 +81: Performance: 76.643 0.313 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -291978,8 +292234,6 @@ 81: setting nstcomm equal to nstcalcenergy for less overhead 81: 81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -291987,6 +292241,13 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291995,12 +292256,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: 81: Non-default thread affinity set, disabling internal thread affinity @@ -292013,9 +292269,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.033 0.033 99.6 81: (ns/day) (hour/ns) -81: Performance: 186.583 0.129 +81: Performance: 44.680 0.537 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -292030,8 +292286,6 @@ 81: setting nstcomm equal to nstcalcenergy for less overhead 81: 81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292039,6 +292293,12 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292048,10 +292308,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: @@ -292065,12 +292321,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.027 0.027 99.6 81: (ns/day) (hour/ns) -81: Performance: 237.293 0.101 +81: Performance: 54.718 0.439 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (62 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (278 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -292082,10 +292338,14 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292096,10 +292356,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -292114,9 +292370,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.007 99.5 +81: Time: 0.022 0.023 99.4 81: (ns/day) (hour/ns) -81: Performance: 224.987 0.107 +81: Performance: 65.153 0.368 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292127,10 +292383,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292141,9 +292399,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292159,12 +292415,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.012 0.013 99.1 81: (ns/day) (hour/ns) -81: Performance: 299.421 0.080 +81: Performance: 116.999 0.205 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292174,10 +292431,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292187,6 +292442,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -292198,7 +292454,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292214,9 +292470,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.020 0.020 99.4 81: (ns/day) (hour/ns) -81: Performance: 297.455 0.081 +81: Performance: 72.297 0.332 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292237,13 +292493,13 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: COM removal frequency is set to (5). @@ -292254,7 +292510,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292270,9 +292526,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.018 0.018 99.2 81: (ns/day) (hour/ns) -81: Performance: 254.538 0.094 +81: Performance: 81.592 0.294 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -292289,7 +292545,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292300,6 +292555,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: COM removal frequency is set to (5). @@ -292310,7 +292566,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292326,26 +292582,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.026 0.026 99.5 81: (ns/day) (hour/ns) -81: Performance: 231.201 0.104 +81: Performance: 55.601 0.432 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292357,6 +292601,18 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -292366,7 +292622,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292380,15 +292636,16 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (221 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.021 0.021 99.3 81: (ns/day) (hour/ns) -81: Performance: 212.061 0.113 +81: Performance: 69.012 0.348 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (60 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292405,10 +292662,8 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292419,11 +292674,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292439,9 +292695,10 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.022 0.022 99.4 81: (ns/day) (hour/ns) -81: Performance: 184.085 0.130 +81: Performance: 66.235 0.362 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292458,10 +292715,8 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292471,12 +292726,13 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292492,9 +292748,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.013 0.013 99.2 81: (ns/day) (hour/ns) -81: Performance: 281.318 0.085 +81: Performance: 109.607 0.219 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292516,7 +292772,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292526,12 +292781,13 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292547,12 +292803,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.023 0.023 98.9 81: (ns/day) (hour/ns) -81: Performance: 319.765 0.075 +81: Performance: 62.594 0.383 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292569,25 +292838,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292603,11 +292859,16 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.027 0.027 99.6 81: (ns/day) (hour/ns) -81: Performance: 206.233 0.116 +81: Performance: 53.906 0.445 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292625,13 +292886,8 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -292643,7 +292899,7 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292659,9 +292915,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.034 0.034 99.7 81: (ns/day) (hour/ns) -81: Performance: 166.170 0.144 +81: Performance: 43.212 0.555 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -292681,10 +292937,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292695,11 +292955,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292713,29 +292969,18 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (251 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.017 0.018 98.7 81: (ns/day) (hour/ns) -81: Performance: 234.877 0.102 +81: Performance: 83.156 0.289 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (64 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292747,8 +292992,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292764,23 +293020,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.016 0.016 99.1 81: (ns/day) (hour/ns) -81: Performance: 209.844 0.114 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: +81: Performance: 89.900 0.267 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292792,8 +293037,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292809,9 +293065,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.016 0.016 99.2 81: (ns/day) (hour/ns) -81: Performance: 299.189 0.080 +81: Performance: 92.951 0.258 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292824,10 +293080,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292838,9 +293096,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292856,9 +293112,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.016 0.016 98.8 81: (ns/day) (hour/ns) -81: Performance: 322.713 0.074 +81: Performance: 92.756 0.259 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292872,10 +293128,14 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292886,10 +293146,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -292904,11 +293160,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.012 0.012 98.8 81: (ns/day) (hour/ns) -81: Performance: 217.928 0.110 +81: Performance: 123.856 0.194 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292920,23 +293189,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 2 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292952,11 +293208,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.024 0.024 98.7 81: (ns/day) (hour/ns) -81: Performance: 234.047 0.103 +81: Performance: 60.193 0.399 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292968,10 +293227,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292982,9 +293237,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292996,31 +293252,20 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (221 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.029 0.029 99.6 81: (ns/day) (hour/ns) -81: Performance: 223.794 0.107 +81: Performance: 50.546 0.475 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (60 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293032,8 +293277,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293049,9 +293305,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.013 0.013 99.1 81: (ns/day) (hour/ns) -81: Performance: 233.657 0.103 +81: Performance: 113.355 0.212 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293065,7 +293321,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293075,10 +293330,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293094,9 +293350,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.018 0.018 99.4 81: (ns/day) (hour/ns) -81: Performance: 282.661 0.085 +81: Performance: 82.642 0.290 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293109,10 +293365,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293123,9 +293381,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293141,12 +293397,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.020 0.020 99.5 81: (ns/day) (hour/ns) -81: Performance: 317.344 0.076 +81: Performance: 73.131 0.328 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293157,23 +293426,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 2 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293189,28 +293445,16 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.023 0.023 99.4 81: (ns/day) (hour/ns) -81: Performance: 219.512 0.109 +81: Performance: 64.399 0.373 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -293220,8 +293464,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293237,11 +293493,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.026 0.026 99.6 81: (ns/day) (hour/ns) -81: Performance: 248.662 0.097 +81: Performance: 57.168 0.420 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293253,23 +293512,20 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293285,12 +293541,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.053 0.053 99.8 81: (ns/day) (hour/ns) -81: Performance: 103.208 0.233 +81: Performance: 27.704 0.866 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (67 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (293 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -293307,6 +293563,9 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -293314,16 +293573,13 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293339,9 +293595,22 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.033 0.033 99.6 81: (ns/day) (hour/ns) -81: Performance: 223.802 0.107 +81: Performance: 44.398 0.541 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293357,23 +293626,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293389,12 +293645,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.018 0.018 99.4 81: (ns/day) (hour/ns) -81: Performance: 297.872 0.081 +81: Performance: 80.306 0.299 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293409,19 +293678,8 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -293431,9 +293689,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293449,9 +293705,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.039 0.039 99.8 81: (ns/day) (hour/ns) -81: Performance: 308.091 0.078 +81: Performance: 37.544 0.639 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293470,19 +293726,8 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -293491,10 +293736,8 @@ 81: Consider setting nstcomm to a multiple of 2. 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293506,13 +293749,39 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.042 0.042 99.7 81: (ns/day) (hour/ns) -81: Performance: 204.691 0.117 +81: Performance: 34.965 0.686 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -293531,21 +293800,8 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -293555,7 +293811,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293571,9 +293827,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.039 0.039 99.7 81: (ns/day) (hour/ns) -81: Performance: 235.875 0.102 +81: Performance: 37.727 0.636 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -293592,21 +293848,8 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -293616,7 +293859,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293628,17 +293871,43 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (486 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.039 0.039 99.8 81: (ns/day) (hour/ns) -81: Performance: 212.405 0.113 +81: Performance: 37.252 0.644 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (60 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293660,25 +293929,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293694,9 +293950,22 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.020 0.020 99.3 81: (ns/day) (hour/ns) -81: Performance: 234.012 0.103 +81: Performance: 73.474 0.327 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293718,25 +293987,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293752,12 +294008,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.014 0.014 99.1 81: (ns/day) (hour/ns) -81: Performance: 258.979 0.093 +81: Performance: 101.511 0.236 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293778,25 +294047,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293810,11 +294066,12 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.028 0.028 99.5 81: (ns/day) (hour/ns) -81: Performance: 312.657 0.077 +81: Performance: 52.874 0.454 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293839,11 +294096,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293853,11 +294113,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293873,11 +294129,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.019 0.019 99.4 81: (ns/day) (hour/ns) -81: Performance: 228.052 0.105 +81: Performance: 77.435 0.310 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293900,25 +294169,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293934,11 +294190,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.039 0.039 99.7 81: (ns/day) (hour/ns) -81: Performance: 198.160 0.121 +81: Performance: 37.580 0.639 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293961,25 +294230,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293995,12 +294251,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.021 0.021 99.4 81: (ns/day) (hour/ns) -81: Performance: 216.800 0.111 +81: Performance: 69.030 0.348 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (62 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (240 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -294020,7 +294276,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294030,10 +294285,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294049,9 +294305,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.035 0.035 99.7 81: (ns/day) (hour/ns) -81: Performance: 211.675 0.113 +81: Performance: 41.793 0.574 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294067,23 +294323,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294095,16 +294338,42 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.072 0.072 99.8 81: (ns/day) (hour/ns) -81: Performance: 251.946 0.095 +81: Performance: 20.506 1.170 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -294119,23 +294388,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294151,12 +294407,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.033 0.033 99.6 81: (ns/day) (hour/ns) -81: Performance: 323.085 0.074 +81: Performance: 44.378 0.541 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -294172,23 +294441,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294204,11 +294460,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.044 0.044 99.7 81: (ns/day) (hour/ns) -81: Performance: 232.484 0.103 +81: Performance: 33.201 0.723 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294225,23 +294494,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294257,9 +294513,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.054 0.054 99.8 81: (ns/day) (hour/ns) -81: Performance: 178.547 0.134 +81: Performance: 27.265 0.880 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -294268,20 +294524,9 @@ 81: that with the Verlet scheme, nstlist has no effect on the accuracy of 81: your simulation. 81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to -81: 1 -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294293,8 +294538,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to +81: 1 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294310,12 +294566,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.036 0.036 99.6 81: (ns/day) (hour/ns) -81: Performance: 221.995 0.108 +81: Performance: 40.650 0.590 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (63 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (375 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -294332,6 +294588,11 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -294339,17 +294600,12 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -294364,9 +294620,22 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.047 0.047 99.7 81: (ns/day) (hour/ns) -81: Performance: 180.832 0.133 +81: Performance: 31.063 0.773 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294382,23 +294651,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294414,9 +294670,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.039 0.039 99.7 81: (ns/day) (hour/ns) -81: Performance: 299.407 0.080 +81: Performance: 37.737 0.636 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294437,7 +294693,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294448,9 +294703,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294466,9 +294722,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.004 99.3 +81: Time: 0.038 0.038 99.7 81: (ns/day) (hour/ns) -81: Performance: 350.253 0.069 +81: Performance: 38.370 0.625 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294492,18 +294748,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294516,14 +294762,37 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.049 0.050 99.7 81: (ns/day) (hour/ns) -81: Performance: 159.961 0.150 +81: Performance: 29.671 0.809 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294540,23 +294809,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294572,11 +294828,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.3 +81: Time: 0.042 0.042 99.7 81: (ns/day) (hour/ns) -81: Performance: 201.934 0.119 +81: Performance: 34.909 0.687 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294593,23 +294862,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294625,12 +294881,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.4 +81: Time: 0.039 0.039 99.7 81: (ns/day) (hour/ns) -81: Performance: 191.412 0.125 +81: Performance: 37.864 0.634 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (68 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (372 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -294642,10 +294898,22 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: +81: Non-default thread affinity set, disabling internal thread affinity +81: +81: Using 1 OpenMP thread +81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294656,27 +294924,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: -81: Non-default thread affinity set, disabling internal thread affinity -81: -81: Using 1 OpenMP thread -81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.5 +81: Time: 0.048 0.048 99.8 81: (ns/day) (hour/ns) -81: Performance: 171.090 0.140 +81: Performance: 30.652 0.783 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294703,7 +294959,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294719,25 +294975,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.028 0.028 99.6 81: (ns/day) (hour/ns) -81: Performance: 276.000 0.087 +81: Performance: 51.607 0.465 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (4) -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294749,6 +294994,17 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (4) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 4. @@ -294758,7 +295014,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294774,9 +295030,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.035 0.035 99.7 81: (ns/day) (hour/ns) -81: Performance: 271.165 0.089 +81: Performance: 42.255 0.568 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294790,10 +295046,20 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 100. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 100. +81: +81: +81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294804,17 +295070,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 100. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 100. -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294830,9 +295086,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.046 0.046 99.7 81: (ns/day) (hour/ns) -81: Performance: 212.164 0.113 +81: Performance: 32.021 0.750 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -294846,6 +295102,17 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 100. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 100. +81: +81: +81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -294859,18 +295126,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 100. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 100. -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294886,11 +295142,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.070 0.070 99.9 81: (ns/day) (hour/ns) -81: Performance: 222.212 0.108 +81: Performance: 20.839 1.152 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294902,9 +295171,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -294916,17 +295182,7 @@ 81: 81: 81: There were 3 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294942,13 +295198,26 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.058 0.058 99.8 81: (ns/day) (hour/ns) -81: Performance: 230.242 0.104 +81: Performance: 25.310 0.948 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (68 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (388 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294965,25 +295234,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294999,9 +295255,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.047 0.047 99.8 81: (ns/day) (hour/ns) -81: Performance: 205.799 0.117 +81: Performance: 31.027 0.774 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295018,10 +295274,15 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295032,11 +295293,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295052,12 +295308,15 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.1 +81: Time: 0.043 0.043 99.8 81: (ns/day) (hour/ns) -81: Performance: 320.247 0.075 +81: Performance: 34.350 0.699 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295073,11 +295332,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295087,11 +295347,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295107,12 +295363,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.047 0.048 99.8 81: (ns/day) (hour/ns) -81: Performance: 267.167 0.090 +81: Performance: 30.857 0.778 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295129,25 +295398,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295163,11 +295419,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.4 +81: Time: 0.074 0.074 99.9 81: (ns/day) (hour/ns) -81: Performance: 229.240 0.105 +81: Performance: 19.815 1.211 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295185,25 +295454,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295219,9 +295475,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.054 0.055 99.8 81: (ns/day) (hour/ns) -81: Performance: 218.290 0.110 +81: Performance: 26.943 0.891 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -295241,6 +295497,11 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -295248,18 +295509,13 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295271,17 +295527,20 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (437 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.049 0.049 99.8 81: (ns/day) (hour/ns) -81: Performance: 205.326 0.117 +81: Performance: 30.204 0.795 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (66 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295292,9 +295551,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295308,7 +295564,7 @@ 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295324,9 +295580,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.045 0.045 99.8 81: (ns/day) (hour/ns) -81: Performance: 197.196 0.122 +81: Performance: 32.570 0.737 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295337,12 +295596,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295353,7 +295606,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295369,9 +295625,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.032 0.032 99.7 81: (ns/day) (hour/ns) -81: Performance: 217.274 0.110 +81: Performance: 45.536 0.527 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295384,12 +295640,14 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295400,8 +295658,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295416,12 +295672,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.3 +81: Time: 0.045 0.045 99.8 81: (ns/day) (hour/ns) -81: Performance: 272.810 0.088 +81: Performance: 32.783 0.732 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295432,23 +295701,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295464,9 +295720,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.4 +81: Time: 0.058 0.058 99.8 81: (ns/day) (hour/ns) -81: Performance: 216.343 0.111 +81: Performance: 25.277 0.949 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -295480,10 +295736,12 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295493,10 +295751,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295512,9 +295768,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.057 0.057 99.8 81: (ns/day) (hour/ns) -81: Performance: 206.877 0.116 +81: Performance: 25.551 0.939 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -295528,23 +295784,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295556,31 +295799,33 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (368 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.5 +81: Time: 0.032 0.032 99.7 81: (ns/day) (hour/ns) -81: Performance: 255.319 0.094 +81: Performance: 46.364 0.518 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (67 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295592,8 +295837,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295605,13 +295861,26 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.019 0.019 99.4 81: (ns/day) (hour/ns) -81: Performance: 191.109 0.126 +81: Performance: 78.266 0.307 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295622,23 +295891,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295654,9 +295910,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.6 +81: Time: 0.021 0.021 99.1 81: (ns/day) (hour/ns) -81: Performance: 265.634 0.090 +81: Performance: 69.106 0.347 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295669,10 +295925,22 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: +81: Non-default thread affinity set, disabling internal thread affinity +81: +81: Using 1 OpenMP thread +81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295683,44 +295951,20 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: -81: Non-default thread affinity set, disabling internal thread affinity -81: -81: Using 1 OpenMP thread -81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.5 +81: Time: 0.027 0.027 99.4 81: (ns/day) (hour/ns) -81: Performance: 315.023 0.076 +81: Performance: 53.829 0.446 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295732,8 +295976,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295749,26 +296005,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.027 0.027 99.6 81: (ns/day) (hour/ns) -81: Performance: 198.697 0.121 +81: Performance: 53.817 0.446 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295780,8 +296024,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295797,9 +296053,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.018 0.018 99.4 81: (ns/day) (hour/ns) -81: Performance: 219.668 0.109 +81: Performance: 79.924 0.300 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -295813,6 +296069,11 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -295821,16 +296082,11 @@ 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295845,13 +296101,26 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.6 +81: Time: 0.045 0.045 99.7 81: (ns/day) (hour/ns) -81: Performance: 232.414 0.103 +81: Performance: 32.428 0.740 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (63 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (261 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295862,9 +296131,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -295872,18 +296138,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -295898,9 +296154,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.7 +81: Time: 0.043 0.043 99.8 81: (ns/day) (hour/ns) -81: Performance: 239.693 0.100 +81: Performance: 33.943 0.707 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295911,9 +296167,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -295921,6 +296174,13 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295930,10 +296190,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: @@ -295947,12 +296203,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.004 99.6 +81: Time: 0.039 0.039 99.7 81: (ns/day) (hour/ns) -81: Performance: 327.866 0.073 +81: Performance: 37.494 0.640 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295962,9 +296231,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -295972,16 +296238,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 4. @@ -295991,7 +296247,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296006,23 +296262,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.4 +81: Time: 0.033 0.033 99.7 81: (ns/day) (hour/ns) -81: Performance: 314.493 0.076 +81: Performance: 44.546 0.539 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: @@ -296035,6 +296280,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296051,7 +296307,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296066,11 +296322,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.050 0.050 99.8 81: (ns/day) (hour/ns) -81: Performance: 165.363 0.145 +81: Performance: 29.350 0.818 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296082,9 +296351,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296092,16 +296358,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -296111,7 +296367,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296126,11 +296382,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.050 0.050 99.8 81: (ns/day) (hour/ns) -81: Performance: 179.342 0.134 +81: Performance: 29.089 0.825 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296142,9 +296411,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296152,14 +296418,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -296169,9 +296427,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296186,12 +296442,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.046 0.046 99.8 81: (ns/day) (hour/ns) -81: Performance: 166.768 0.144 +81: Performance: 31.689 0.757 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (65 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (392 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296209,9 +296465,6 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296219,6 +296472,13 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296227,12 +296487,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296247,9 +296503,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.147 0.147 99.9 81: (ns/day) (hour/ns) -81: Performance: 165.452 0.145 +81: Performance: 9.974 2.406 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296266,6 +296522,16 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -296279,17 +296545,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296304,12 +296560,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.062 0.062 99.8 81: (ns/day) (hour/ns) -81: Performance: 194.518 0.123 +81: Performance: 23.580 1.018 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296325,9 +296594,6 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296335,20 +296601,10 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296363,12 +296619,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.8 +81: Time: 0.040 0.040 99.7 81: (ns/day) (hour/ns) -81: Performance: 221.636 0.108 +81: Performance: 36.886 0.651 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296385,9 +296654,6 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296395,20 +296661,10 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296423,11 +296679,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.055 0.056 99.7 81: (ns/day) (hour/ns) -81: Performance: 159.295 0.151 +81: Performance: 26.424 0.908 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296445,9 +296714,6 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296455,20 +296721,10 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296483,9 +296739,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.054 0.054 99.8 81: (ns/day) (hour/ns) -81: Performance: 161.133 0.149 +81: Performance: 27.021 0.888 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -296505,9 +296761,6 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296515,6 +296768,15 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296524,12 +296786,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: @@ -296543,12 +296799,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.044 0.045 99.8 81: (ns/day) (hour/ns) -81: Performance: 154.995 0.155 +81: Performance: 32.996 0.727 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (75 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (663 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296560,9 +296816,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296570,6 +296823,11 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296579,9 +296837,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296596,9 +296852,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.050 0.050 99.8 81: (ns/day) (hour/ns) -81: Performance: 148.915 0.161 +81: Performance: 29.092 0.825 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296609,9 +296865,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296619,6 +296872,11 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296628,9 +296886,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296645,12 +296901,15 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.8 +81: Time: 0.043 0.043 99.8 81: (ns/day) (hour/ns) -81: Performance: 213.214 0.113 +81: Performance: 34.093 0.704 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296660,9 +296919,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296670,18 +296926,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296693,12 +296939,22 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.8 +81: Time: 0.033 0.033 99.7 81: (ns/day) (hour/ns) -81: Performance: 204.054 0.118 +81: Performance: 43.963 0.546 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296712,9 +296968,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296722,18 +296975,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296744,15 +296987,41 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.055 0.055 99.8 81: (ns/day) (hour/ns) -81: Performance: 146.527 0.164 +81: Performance: 26.765 0.897 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296764,9 +297033,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296774,18 +297040,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296800,11 +297056,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.050 0.050 99.8 81: (ns/day) (hour/ns) -81: Performance: 150.203 0.160 +81: Performance: 29.134 0.824 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296816,9 +297085,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296826,18 +297092,8 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -296852,12 +297108,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.134 0.134 99.9 81: (ns/day) (hour/ns) -81: Performance: 182.704 0.131 +81: Performance: 10.939 2.194 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (76 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (516 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -296869,10 +297125,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296882,10 +297140,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296901,23 +297157,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.045 0.045 99.7 81: (ns/day) (hour/ns) -81: Performance: 138.755 0.173 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: +81: Performance: 32.624 0.736 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296927,10 +297172,21 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296946,9 +297202,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.5 +81: Time: 0.029 0.029 99.6 81: (ns/day) (hour/ns) -81: Performance: 280.091 0.086 +81: Performance: 50.325 0.477 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296966,16 +297222,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -296985,8 +297231,18 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -297001,26 +297257,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.005 99.6 +81: Time: 0.032 0.032 99.6 81: (ns/day) (hour/ns) -81: Performance: 291.088 0.082 +81: Performance: 45.384 0.529 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297032,6 +297276,18 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -297041,7 +297297,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297057,26 +297313,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.046 0.047 99.7 81: (ns/day) (hour/ns) -81: Performance: 177.631 0.135 +81: Performance: 31.583 0.760 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297088,6 +297332,18 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -297097,7 +297353,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297113,11 +297369,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.9 +81: Time: 0.055 0.055 99.8 81: (ns/day) (hour/ns) -81: Performance: 68.150 0.352 +81: Performance: 26.500 0.906 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297129,10 +297388,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297141,8 +297396,7 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). @@ -297153,7 +297407,9 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297169,12 +297425,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.041 0.041 99.7 81: (ns/day) (hour/ns) -81: Performance: 159.514 0.150 +81: Performance: 35.646 0.673 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (84 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (385 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -297195,7 +297451,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297206,11 +297461,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297226,9 +297482,22 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.049 0.050 99.7 81: (ns/day) (hour/ns) -81: Performance: 164.638 0.146 +81: Performance: 29.606 0.811 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297245,25 +297514,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297279,9 +297535,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.062 0.062 99.8 81: (ns/day) (hour/ns) -81: Performance: 199.127 0.121 +81: Performance: 23.688 1.013 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297303,28 +297559,28 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process 81: 81: Non-default thread affinity set, disabling internal thread affinity +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: 81: Using 1 OpenMP thread 81: @@ -297334,9 +297590,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.6 +81: Time: 0.036 0.036 99.7 81: (ns/day) (hour/ns) -81: Performance: 234.555 0.102 +81: Performance: 40.473 0.593 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297359,7 +297615,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297370,11 +297625,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297390,11 +297646,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.044 0.045 99.7 81: (ns/day) (hour/ns) -81: Performance: 156.063 0.154 +81: Performance: 32.960 0.728 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297412,25 +297681,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297446,11 +297702,24 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.046 0.046 99.7 81: (ns/day) (hour/ns) -81: Performance: 165.942 0.145 +81: Performance: 31.596 0.760 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297468,25 +297737,12 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297502,12 +297758,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.045 0.046 99.8 81: (ns/day) (hour/ns) -81: Performance: 180.965 0.133 +81: Performance: 32.259 0.744 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (74 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (476 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -297522,7 +297778,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297532,10 +297787,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297551,23 +297807,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.068 0.068 99.8 81: (ns/day) (hour/ns) -81: Performance: 160.851 0.149 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: +81: Performance: 21.573 1.113 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297579,8 +297824,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297596,25 +297852,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 0.043 0.043 99.6 81: (ns/day) (hour/ns) -81: Performance: 209.672 0.114 +81: Performance: 33.806 0.710 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (4) -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297626,8 +297871,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (4) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297643,26 +297899,16 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.7 +81: Time: 0.036 0.037 99.5 81: (ns/day) (hour/ns) -81: Performance: 200.501 0.120 +81: Performance: 40.122 0.598 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: With Verlet lists the optimal nstlist is >= 10, with GGenerated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297672,10 +297918,20 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: PUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297691,9 +297947,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.049 0.049 99.7 81: (ns/day) (hour/ns) -81: Performance: 166.525 0.144 +81: Performance: 29.949 0.801 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -297714,16 +297970,16 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297739,26 +297995,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.043 0.043 99.6 81: (ns/day) (hour/ns) -81: Performance: 180.403 0.133 +81: Performance: 34.186 0.702 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297770,8 +298014,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297787,27 +298043,16 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.064 0.064 99.8 81: (ns/day) (hour/ns) -81: Performance: 154.034 0.156 +81: Performance: 23.045 1.041 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (74 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (461 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (1) -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297819,8 +298064,19 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (1) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297836,9 +298092,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.067 0.067 99.8 81: (ns/day) (hour/ns) -81: Performance: 154.084 0.156 +81: Performance: 21.855 1.098 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297849,6 +298105,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -297856,16 +298115,13 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297881,25 +298137,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.5 +81: Time: 0.047 0.047 99.7 81: (ns/day) (hour/ns) -81: Performance: 207.511 0.116 +81: Performance: 31.370 0.765 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (4) -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297911,6 +298156,17 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (4) +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -297920,7 +298176,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297936,26 +298192,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.033 0.033 99.6 81: (ns/day) (hour/ns) -81: Performance: 215.957 0.111 +81: Performance: 44.506 0.539 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: -81: Generated 1 of the 1 non-bonded parameter combinations +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297967,6 +298211,18 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -297976,7 +298232,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -297992,26 +298248,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.046 0.046 99.7 81: (ns/day) (hour/ns) -81: Performance: 176.775 0.136 +81: Performance: 31.749 0.756 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -81: setting nstcomm equal to nstcalcenergy for less overhead -81: 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298023,6 +298267,18 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +81: setting nstcomm equal to nstcalcenergy for less overhead +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298032,7 +298288,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298048,9 +298304,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.051 0.051 99.8 81: (ns/day) (hour/ns) -81: Performance: 189.942 0.126 +81: Performance: 28.557 0.840 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -298067,18 +298323,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298088,7 +298334,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298098,19 +298344,42 @@ 81: 81: Using 1 OpenMP thread 81: +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (413 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.049 0.049 99.8 81: (ns/day) (hour/ns) -81: Performance: 150.299 0.160 +81: Performance: 30.160 0.796 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (74 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298121,9 +298390,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -298132,18 +298398,8 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298159,9 +298415,22 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.7 +81: Time: 0.047 0.047 99.6 81: (ns/day) (hour/ns) -81: Performance: 149.362 0.161 +81: Performance: 31.427 0.764 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298172,9 +298441,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -298183,18 +298449,8 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298210,12 +298466,25 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.034 0.034 99.5 81: (ns/day) (hour/ns) -81: Performance: 179.285 0.134 +81: Performance: 43.601 0.550 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298225,9 +298494,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -298236,14 +298502,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298253,9 +298511,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298271,9 +298527,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.050 0.050 99.4 81: (ns/day) (hour/ns) -81: Performance: 206.157 0.116 +81: Performance: 29.259 0.820 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298291,13 +298547,6 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: for current Trotter decomposition methods with vv, nsttcouple and -81: nstpcouple must be equal. Both have been reset to -81: min(nsttcouple,nstpcouple) = 2 -81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298306,6 +298555,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: for current Trotter decomposition methods with vv, nsttcouple and +81: nstpcouple must be equal. Both have been reset to +81: min(nsttcouple,nstpcouple) = 2 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298315,9 +298573,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298333,9 +298589,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.5 +81: Time: 0.068 0.068 99.8 81: (ns/day) (hour/ns) -81: Performance: 140.756 0.171 +81: Performance: 21.556 1.113 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -298360,14 +298616,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298377,9 +298625,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298389,17 +298635,40 @@ 81: 81: Using 1 OpenMP thread 81: +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.053 0.053 99.7 81: (ns/day) (hour/ns) -81: Performance: 168.207 0.143 +81: Performance: 27.546 0.871 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298411,9 +298680,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -298422,14 +298688,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298439,9 +298697,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298453,17 +298709,17 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (468 ms) +81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.068 0.068 99.8 81: (ns/day) (hour/ns) -81: Performance: 177.744 0.135 +81: Performance: 21.491 1.117 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (77 ms) -81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298477,7 +298733,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298488,9 +298743,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298506,9 +298762,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.064 0.064 99.8 81: (ns/day) (hour/ns) -81: Performance: 156.079 0.154 +81: Performance: 22.889 1.049 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298519,26 +298775,26 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: 81: Using 1 MPI process 81: 81: Non-default thread affinity set, disabling internal thread affinity @@ -298551,9 +298807,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.6 +81: Time: 0.036 0.036 99.5 81: (ns/day) (hour/ns) -81: Performance: 198.198 0.121 +81: Performance: 40.256 0.596 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298566,10 +298822,14 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298580,10 +298840,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -298598,9 +298854,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.006 99.6 +81: Time: 0.040 0.040 99.6 81: (ns/day) (hour/ns) -81: Performance: 253.522 0.095 +81: Performance: 36.923 0.650 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298614,6 +298870,11 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -298621,17 +298882,12 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -298646,9 +298902,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.053 0.053 99.7 81: (ns/day) (hour/ns) -81: Performance: 167.553 0.143 +81: Performance: 27.731 0.865 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -298662,10 +298918,12 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298676,9 +298934,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298694,9 +298950,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.8 +81: Time: 0.063 0.063 99.8 81: (ns/day) (hour/ns) -81: Performance: 140.521 0.171 +81: Performance: 23.407 1.025 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -298711,9 +298967,15 @@ 81: setting nstcomm equal to nstcalcenergy for less overhead 81: 81: Generated 1 of the 1 non-bonded parameter combinations +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298723,13 +298985,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: 81: Using 1 MPI process 81: 81: Non-default thread affinity set, disabling internal thread affinity @@ -298742,18 +298998,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.065 0.065 99.7 81: (ns/day) (hour/ns) -81: Performance: 180.129 0.133 +81: Performance: 22.557 1.064 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (75 ms) -81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1703 ms total) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (472 ms) +81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (9113 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 25 tests from 1 test suite ran. (1720 ms total) +81: [==========] 25 tests from 1 test suite ran. (9356 ms total) 81: [ PASSED ] 25 tests. -81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 2.08 sec +81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 10.66 sec test 82 Start 82: MdrunCoordinationCouplingTests2Ranks @@ -298774,9 +299030,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -298784,6 +299037,11 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298793,9 +299051,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -298812,18 +299068,31 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.6 +82: Time: 0.357 0.178 199.9 82: (ns/day) (hour/ns) -82: Performance: 162.247 0.148 +82: Performance: 8.233 2.915 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298834,9 +299103,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -298844,18 +299110,8 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -298872,23 +299128,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 58 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 198.0 +82: Time: 0.075 0.046 163.4 82: (ns/day) (hour/ns) -82: Performance: 287.288 0.084 +82: Performance: 31.812 0.754 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298901,12 +299157,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -298917,6 +299167,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). @@ -298927,7 +299183,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -298938,28 +299194,32 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 6%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 1 % of the run time was spent in domain decomposition, +82: 18 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 198.0 +82: Time: 0.036 0.018 198.0 82: (ns/day) (hour/ns) -82: Performance: 278.149 0.086 +82: Performance: 80.401 0.299 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298971,9 +299231,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -298981,16 +299238,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -299000,7 +299247,20 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299017,18 +299277,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 6%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 54 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.074 0.041 179.2 82: (ns/day) (hour/ns) -82: Performance: 239.595 0.100 +82: Performance: 35.804 0.670 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -299044,9 +299304,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -299054,16 +299311,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -299073,7 +299320,20 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299090,22 +299350,26 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.3 +82: Time: 0.050 0.025 199.0 82: (ns/day) (hour/ns) -82: Performance: 224.352 0.107 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Performance: 58.860 0.408 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299117,9 +299381,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -299127,14 +299388,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -299144,9 +299397,16 @@ 82: 82: 82: There were 4 NOTEs +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299159,28 +299419,34 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (501 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 20.0%. 82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Part of the total run time spent waiting due to load imbalance: 8.7%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: +82: NOTE: 8.7 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 59 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.065 0.033 198.4 82: (ns/day) (hour/ns) -82: Performance: 234.649 0.102 +82: Performance: 44.739 0.536 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299197,9 +299463,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299207,6 +299470,13 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299215,12 +299485,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299237,18 +299503,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 15%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.081 0.041 199.2 82: (ns/day) (hour/ns) -82: Performance: 237.320 0.101 +82: Performance: 36.117 0.665 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299265,9 +299531,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299275,6 +299538,13 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299284,11 +299554,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299305,24 +299571,37 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 12.5%. +82: The balanceable part of the MD step is 5%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.9 +82: Time: 0.088 0.047 187.0 82: (ns/day) (hour/ns) -82: Performance: 286.693 0.084 +82: Performance: 31.375 0.765 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. @@ -299337,9 +299616,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299347,20 +299623,10 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299377,22 +299643,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 62 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.0 +82: Time: 0.082 0.045 181.4 82: (ns/day) (hour/ns) -82: Performance: 185.328 0.129 +82: Performance: 32.313 0.743 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299410,9 +299676,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299420,6 +299683,13 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299429,11 +299699,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299444,29 +299710,41 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 4.5%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.2%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.1%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.5 +82: Time: 0.085 0.043 199.4 82: (ns/day) (hour/ns) -82: Performance: 61.098 0.393 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Performance: 34.521 0.695 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299484,9 +299762,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299494,20 +299769,10 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299520,26 +299785,39 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 9%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.133 0.067 199.8 +82: Time: 0.042 0.021 198.5 82: (ns/day) (hour/ns) -82: Performance: 22.050 1.088 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Performance: 69.744 0.344 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299557,9 +299835,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299567,20 +299842,10 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299591,6 +299856,8 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: 82: Writing final coordinates. 82: @@ -299598,22 +299865,20 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: The balanceable part of the MD step is 3%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.0 +82: Time: 0.056 0.028 198.5 82: (ns/day) (hour/ns) -82: Performance: 258.089 0.093 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Performance: 52.351 0.458 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (157 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (342 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299625,9 +299890,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299635,6 +299897,11 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299644,9 +299911,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299663,18 +299928,31 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 13%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 59 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.0 +82: Time: 0.067 0.034 198.6 82: (ns/day) (hour/ns) -82: Performance: 107.538 0.223 +82: Performance: 43.775 0.548 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299685,9 +299963,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299695,18 +299970,8 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299719,27 +299984,27 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.9 +82: Time: 0.040 0.020 198.5 82: (ns/day) (hour/ns) -82: Performance: 263.634 0.091 +82: Performance: 72.926 0.329 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299749,9 +300014,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299759,6 +300021,11 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299768,9 +300035,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299787,23 +300052,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 64 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 199.2 +82: Time: 0.027 0.014 196.4 82: (ns/day) (hour/ns) -82: Performance: 94.567 0.254 +82: Performance: 107.687 0.223 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299824,6 +300089,8 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299833,9 +300100,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299852,18 +300117,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.0 +82: Time: 0.066 0.033 199.2 82: (ns/day) (hour/ns) -82: Performance: 249.417 0.096 +82: Performance: 44.364 0.541 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -299879,9 +300144,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299889,6 +300151,11 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299898,9 +300165,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299916,19 +300181,20 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 7.4%. +82: The balanceable part of the MD step is 33%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.5%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.048 0.025 195.4 82: (ns/day) (hour/ns) -82: Performance: 241.275 0.099 +82: Performance: 59.235 0.405 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -299947,12 +300213,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -299962,10 +300222,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299978,27 +300244,27 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 6%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 198.1 +82: Time: 0.060 0.030 199.0 82: (ns/day) (hour/ns) -82: Performance: 226.813 0.106 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Performance: 48.783 0.492 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (79 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (270 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300010,9 +300276,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300020,6 +300283,11 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300028,10 +300296,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300047,19 +300313,37 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 38.1%. +82: The balanceable part of the MD step is 5%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.0%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 1 % of the run time was spent in domain decomposition, +82: 14 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.1 +82: Time: 0.094 0.056 169.4 82: (ns/day) (hour/ns) -82: Performance: 222.320 0.108 +82: Performance: 26.388 0.910 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300070,9 +300354,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300080,18 +300361,8 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300104,27 +300375,40 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 63 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.8 +82: Time: 0.037 0.023 158.9 82: (ns/day) (hour/ns) -82: Performance: 288.519 0.083 +82: Performance: 63.228 0.380 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300134,9 +300418,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300144,18 +300425,8 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300168,27 +300439,27 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: The balanceable part of the MD step is 5%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.004 197.2 +82: Time: 0.057 0.029 198.5 82: (ns/day) (hour/ns) -82: Performance: 340.948 0.070 +82: Performance: 50.981 0.471 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300202,6 +300473,8 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300209,8 +300482,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -300220,7 +300491,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300236,23 +300507,37 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 19.5%. +82: The balanceable part of the MD step is 12%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.4%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.6 +82: Time: 0.039 0.020 198.2 82: (ns/day) (hour/ns) -82: Performance: 242.801 0.099 +82: Performance: 74.688 0.321 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300264,9 +300549,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300274,18 +300556,8 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300298,24 +300570,24 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 59 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.050 0.025 198.7 82: (ns/day) (hour/ns) -82: Performance: 236.923 0.101 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Performance: 57.797 0.415 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -300339,6 +300611,8 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300347,10 +300621,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300367,38 +300639,27 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.034 0.017 197.5 82: (ns/day) (hour/ns) -82: Performance: 240.550 0.100 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Performance: 86.184 0.278 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (60 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (305 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300410,8 +300671,19 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300426,13 +300698,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 56 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.007 198.4 +82: Time: 0.047 0.023 198.8 82: (ns/day) (hour/ns) -82: Performance: 198.607 0.121 +82: Performance: 62.716 0.383 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300443,10 +300715,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300456,10 +300730,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300474,18 +300746,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.004 197.5 +82: Time: 0.017 0.009 196.5 82: (ns/day) (hour/ns) -82: Performance: 340.618 0.070 +82: Performance: 166.054 0.145 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300495,10 +300765,20 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300509,18 +300789,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -300534,32 +300806,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 69 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 197.7 +82: Time: 0.032 0.027 117.8 82: (ns/day) (hour/ns) -82: Performance: 309.476 0.078 +82: Performance: 54.796 0.438 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300571,6 +300831,18 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300580,7 +300852,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300594,16 +300866,29 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Generated 1 of the 1 non-bonded parameter combinations 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: +82: NOTE: 56 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.011 198.9 +82: Time: 0.033 0.017 190.9 82: (ns/day) (hour/ns) -82: Performance: 128.425 0.187 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Performance: 84.440 0.284 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -300617,21 +300902,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300641,7 +300913,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300656,17 +300928,30 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.9 +82: Time: 0.034 0.017 198.5 82: (ns/day) (hour/ns) -82: Performance: 277.024 0.087 +82: Performance: 85.263 0.281 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300678,19 +300963,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300700,9 +300974,7 @@ 82: 82: 82: There were 3 NOTEs -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300716,20 +300988,33 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 62 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.053 0.027 194.5 82: (ns/day) (hour/ns) -82: Performance: 236.618 0.101 +82: Performance: 53.728 0.447 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (67 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (280 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300746,25 +301031,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300783,9 +301055,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.3 +82: Time: 0.024 0.012 197.7 82: (ns/day) (hour/ns) -82: Performance: 219.110 0.110 +82: Performance: 120.318 0.199 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300802,25 +301074,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300832,21 +301091,47 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations 82: -82: Writing final coordinates. +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: +82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 41 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.1 +82: Time: 0.050 0.025 197.2 82: (ns/day) (hour/ns) -82: Performance: 300.107 0.080 +82: Performance: 57.928 0.414 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300862,25 +301147,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300894,18 +301166,31 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 68 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 197.6 +82: Time: 0.030 0.016 180.9 82: (ns/day) (hour/ns) -82: Performance: 318.979 0.075 +82: Performance: 89.628 0.268 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300923,25 +301208,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300956,13 +301228,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.030 0.015 198.2 82: (ns/day) (hour/ns) -82: Performance: 235.173 0.102 +82: Performance: 96.978 0.247 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -300984,6 +301256,11 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -300991,18 +301268,13 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301016,16 +301288,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 54 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.050 0.026 196.2 82: (ns/day) (hour/ns) -82: Performance: 241.635 0.099 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Performance: 57.547 0.417 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -301048,7 +301320,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301059,11 +301330,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301077,34 +301349,23 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 66 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.4 +82: Time: 0.063 0.035 182.8 82: (ns/day) (hour/ns) -82: Performance: 215.930 0.111 +82: Performance: 42.458 0.565 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (62 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (228 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301116,8 +301377,19 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301132,13 +301404,14 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.1 +82: Time: 0.034 0.017 198.3 82: (ns/day) (hour/ns) -82: Performance: 223.944 0.107 +82: Performance: 84.960 0.282 +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301149,10 +301422,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301163,9 +301434,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301180,18 +301452,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.034 0.017 197.7 82: (ns/day) (hour/ns) -82: Performance: 238.399 0.101 +82: Performance: 86.585 0.277 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301201,10 +301473,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301215,9 +301489,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301231,19 +301503,20 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE: 60 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.004 197.3 +82: Time: 0.024 0.012 197.1 82: (ns/day) (hour/ns) -82: Performance: 347.781 0.069 +82: Performance: 121.923 0.197 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301254,10 +301527,11 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301268,9 +301542,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301282,18 +301554,18 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 33 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.051 0.026 198.9 82: (ns/day) (hour/ns) -82: Performance: 251.422 0.095 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Performance: 56.757 0.423 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -301307,10 +301579,16 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301320,13 +301598,7 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -82: 82: Using 2 MPI processes 82: 82: Non-default thread affinity set, disabling internal thread affinity @@ -301338,34 +301610,22 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 56 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.0 +82: Time: 0.044 0.022 198.1 82: (ns/day) (hour/ns) -82: Performance: 258.084 0.093 +82: Performance: 65.650 0.366 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations 82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -301375,8 +301635,20 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301388,21 +301660,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.055 0.028 198.9 82: (ns/day) (hour/ns) -82: Performance: 238.335 0.101 +82: Performance: 53.293 0.450 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (62 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (236 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -301417,11 +301689,11 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: @@ -301430,7 +301702,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301449,9 +301721,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.2 +82: Time: 0.027 0.014 197.8 82: (ns/day) (hour/ns) -82: Performance: 214.028 0.112 +82: Performance: 106.891 0.225 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301462,10 +301734,14 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301476,10 +301752,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -301492,19 +301764,20 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.8 +82: Time: 0.035 0.018 196.9 82: (ns/day) (hour/ns) -82: Performance: 298.153 0.080 +82: Performance: 83.292 0.288 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301514,12 +301787,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -301528,9 +301799,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301549,14 +301821,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.9 +82: Time: 0.068 0.034 198.1 82: (ns/day) (hour/ns) -82: Performance: 289.427 0.083 +82: Performance: 42.921 0.559 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301583,7 +301855,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301602,28 +301874,17 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.037 0.019 197.6 82: (ns/day) (hour/ns) -82: Performance: 244.085 0.098 +82: Performance: 78.131 0.307 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301634,9 +301895,20 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301651,13 +301923,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 69 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.035 0.018 193.7 82: (ns/day) (hour/ns) -82: Performance: 240.479 0.100 +82: Performance: 80.365 0.299 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -301673,10 +301945,13 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301687,9 +301962,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301704,18 +301976,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.026 0.013 197.7 82: (ns/day) (hour/ns) -82: Performance: 244.269 0.098 +82: Performance: 110.716 0.217 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (62 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (317 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -301732,10 +302004,12 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301746,9 +302020,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301767,9 +302039,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.1 +82: Time: 0.026 0.013 197.7 82: (ns/day) (hour/ns) -82: Performance: 240.733 0.100 +82: Performance: 112.631 0.213 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301788,7 +302060,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301799,9 +302070,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301815,19 +302087,23 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 40 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 198.0 +82: Time: 0.031 0.032 96.4 82: (ns/day) (hour/ns) -82: Performance: 285.332 0.084 +82: Performance: 46.072 0.521 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301842,11 +302118,7 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301866,7 +302138,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301880,18 +302152,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.004 197.5 +82: Time: 0.059 0.030 197.3 82: (ns/day) (hour/ns) -82: Performance: 339.745 0.071 +82: Performance: 49.219 0.488 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301909,9 +302181,19 @@ 82: 1 82: 82: Generated 1 of the 1 non-bonded parameter combinations +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301922,17 +302204,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301946,16 +302218,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.1 +82: Time: 0.052 0.026 197.9 82: (ns/day) (hour/ns) -82: Performance: 257.836 0.093 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Performance: 55.748 0.431 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -301974,6 +302246,17 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -301981,24 +302264,13 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302012,16 +302284,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 64 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.0 +82: Time: 0.075 0.049 151.8 82: (ns/day) (hour/ns) -82: Performance: 262.443 0.091 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Performance: 29.913 0.802 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -302043,7 +302315,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302053,6 +302324,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -302062,9 +302336,7 @@ 82: 82: 82: There were 4 NOTEs -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302076,22 +302348,25 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (333 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.4 +82: Time: 0.025 0.013 197.6 82: (ns/day) (hour/ns) -82: Performance: 264.750 0.091 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Performance: 114.256 0.210 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (59 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302113,14 +302388,11 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: @@ -302131,7 +302403,7 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302146,13 +302418,26 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.9 +82: Time: 0.030 0.015 198.0 82: (ns/day) (hour/ns) -82: Performance: 254.370 0.094 +82: Performance: 97.179 0.247 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302174,25 +302459,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302207,18 +302479,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 64 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.8 +82: Time: 0.068 0.047 144.2 82: (ns/day) (hour/ns) -82: Performance: 287.321 0.084 +82: Performance: 30.946 0.776 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302242,7 +302514,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302253,11 +302524,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302269,21 +302541,34 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 196.5 +82: Time: 0.043 0.022 198.2 82: (ns/day) (hour/ns) -82: Performance: 322.789 0.074 +82: Performance: 68.298 0.351 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302305,25 +302590,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302337,18 +302609,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 198.3 +82: Time: 0.039 0.019 198.3 82: (ns/day) (hour/ns) -82: Performance: 229.954 0.104 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Performance: 75.530 0.318 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302371,7 +302644,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -302384,12 +302656,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302403,18 +302675,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.2 +82: Time: 0.062 0.031 197.8 82: (ns/day) (hour/ns) -82: Performance: 241.474 0.099 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Performance: 47.179 0.509 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302437,7 +302710,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -302455,7 +302727,7 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302470,19 +302742,32 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.9 +82: Time: 0.044 0.022 198.7 82: (ns/day) (hour/ns) -82: Performance: 265.314 0.090 +82: Performance: 66.093 0.363 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (61 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (354 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302498,23 +302783,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302529,13 +302801,26 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 198.1 +82: Time: 0.043 0.022 198.4 82: (ns/day) (hour/ns) -82: Performance: 228.967 0.105 +82: Performance: 67.385 0.356 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302551,23 +302836,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302582,18 +302854,19 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 66 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.004 197.1 +82: Time: 0.061 0.035 176.1 82: (ns/day) (hour/ns) -82: Performance: 368.865 0.065 +82: Performance: 42.151 0.569 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302608,10 +302881,13 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302622,10 +302898,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -302636,20 +302908,20 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 54 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.004 197.3 +82: Time: 0.059 0.030 198.5 82: (ns/day) (hour/ns) -82: Performance: 367.183 0.065 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Performance: 49.260 0.487 +82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302667,9 +302939,11 @@ 82: 1 82: 82: Generated 1 of the 1 non-bonded parameter combinations +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 3 NOTEs 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302680,9 +302954,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302696,18 +302968,31 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 70 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.0 +82: Time: 0.051 0.027 190.5 82: (ns/day) (hour/ns) -82: Performance: 250.634 0.096 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Performance: 54.467 0.441 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302724,23 +303009,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302755,17 +303027,30 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.9 +82: Time: 0.039 0.020 198.5 82: (ns/day) (hour/ns) -82: Performance: 262.482 0.091 +82: Performance: 73.960 0.324 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302782,23 +303067,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302813,19 +303085,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 198.2 +82: Time: 0.086 0.043 199.3 82: (ns/day) (hour/ns) -82: Performance: 226.939 0.106 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Performance: 34.014 0.706 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (60 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302841,10 +303109,16 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 3 NOTEs +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (421 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302855,9 +303129,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302872,13 +303144,26 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 41 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 198.1 +82: Time: 0.063 0.032 199.0 82: (ns/day) (hour/ns) -82: Performance: 230.540 0.104 +82: Performance: 46.585 0.515 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302894,23 +303179,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302924,19 +303196,32 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 65 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 197.5 +82: Time: 0.026 0.013 196.4 82: (ns/day) (hour/ns) -82: Performance: 318.542 0.075 +82: Performance: 109.042 0.220 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302951,23 +303236,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302981,19 +303253,20 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.1 +82: Time: 0.035 0.018 197.3 82: (ns/day) (hour/ns) -82: Performance: 254.470 0.094 +82: Performance: 83.831 0.286 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303009,13 +303282,14 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: +82: There were 3 NOTEs +82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303023,9 +303297,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303040,17 +303312,30 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.0 +82: Time: 0.025 0.013 197.6 82: (ns/day) (hour/ns) -82: Performance: 248.797 0.096 +82: Performance: 114.671 0.209 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303067,23 +303352,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303097,16 +303369,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 54 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.0 +82: Time: 0.042 0.022 192.8 82: (ns/day) (hour/ns) -82: Performance: 254.791 0.094 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Performance: 67.941 0.353 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -303116,7 +303388,8 @@ 82: your simulation. 82: 82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations +82: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: @@ -303125,23 +303398,22 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303156,19 +303428,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.0 +82: Time: 0.082 0.041 199.0 82: (ns/day) (hour/ns) -82: Performance: 258.111 0.093 +82: Performance: 35.506 0.676 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (61 ms) +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (268 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303179,10 +303452,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303193,9 +303464,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303210,13 +303482,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.032 0.016 198.2 82: (ns/day) (hour/ns) -82: Performance: 239.600 0.100 +82: Performance: 89.649 0.268 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303227,6 +303499,11 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303234,17 +303511,12 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -303257,19 +303529,30 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Generated 1 of the 1 non-bonded parameter combinations 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 198.0 +82: Time: 0.021 0.011 197.5 82: (ns/day) (hour/ns) -82: Performance: 297.032 0.081 +82: Performance: 138.492 0.173 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303279,21 +303562,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 4. @@ -303303,7 +303573,9 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303318,32 +303590,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 198.1 +82: Time: 0.016 0.008 195.7 82: (ns/day) (hour/ns) -82: Performance: 290.320 0.083 +82: Performance: 177.360 0.135 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303355,6 +303615,18 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -303364,7 +303636,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303379,32 +303651,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 67 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.051 0.026 198.1 82: (ns/day) (hour/ns) -82: Performance: 251.679 0.095 +82: Performance: 57.415 0.418 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303416,6 +303676,18 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -303425,7 +303697,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303440,13 +303712,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 73 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 198.5 +82: Time: 0.050 0.025 198.5 82: (ns/day) (hour/ns) -82: Performance: 226.972 0.106 +82: Performance: 58.817 0.408 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -303462,6 +303734,17 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303469,24 +303752,13 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303501,18 +303773,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.051 0.026 197.8 82: (ns/day) (hour/ns) -82: Performance: 247.012 0.097 +82: Performance: 56.458 0.425 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (62 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (241 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -303530,10 +303802,14 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303544,11 +303820,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303563,13 +303835,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 198.4 +82: Time: 0.052 0.026 198.9 82: (ns/day) (hour/ns) -82: Performance: 206.402 0.116 +82: Performance: 55.774 0.430 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303586,10 +303861,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303600,11 +303871,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303618,19 +303890,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 71 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.2 +82: Time: 0.056 0.028 198.4 82: (ns/day) (hour/ns) -82: Performance: 265.531 0.090 +82: Performance: 52.405 0.458 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303653,18 +303925,18 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303678,19 +303950,22 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 197.8 +82: Time: 0.059 0.030 195.2 82: (ns/day) (hour/ns) -82: Performance: 297.132 0.081 +82: Performance: 48.490 0.495 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303707,10 +303982,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303721,11 +303992,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303740,17 +304012,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 67 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.4 +82: Time: 0.064 0.049 130.2 82: (ns/day) (hour/ns) -82: Performance: 218.097 0.110 +82: Performance: 29.691 0.808 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303768,11 +304043,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303782,11 +304058,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303800,18 +304072,23 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 33 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 198.3 +82: Time: 0.051 0.026 197.7 82: (ns/day) (hour/ns) -82: Performance: 243.031 0.099 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Performance: 57.033 0.421 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303829,13 +304106,8 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303847,7 +304119,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303862,19 +304134,23 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 13 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 56 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.2 +82: Time: 0.071 0.058 124.0 82: (ns/day) (hour/ns) -82: Performance: 258.490 0.093 +82: Performance: 25.525 0.940 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (516 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (63 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303885,12 +304161,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303901,7 +304177,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303916,13 +304192,14 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 76 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 197.6 +82: Time: 0.085 0.056 150.6 82: (ns/day) (hour/ns) -82: Performance: 203.283 0.118 +82: Performance: 26.026 0.922 +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303933,13 +304210,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303949,7 +304225,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303963,18 +304239,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 196.9 +82: Time: 0.045 0.023 197.8 82: (ns/day) (hour/ns) -82: Performance: 296.375 0.081 +82: Performance: 64.834 0.370 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303985,10 +304261,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303998,10 +304276,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304013,21 +304289,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 196.9 +82: Time: 0.037 0.019 198.5 82: (ns/day) (hour/ns) -82: Performance: 306.955 0.078 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 77.994 0.308 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304039,6 +304315,13 @@ 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +82: +82: Using 2 MPI processes 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304051,14 +304334,7 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -82: -82: Using 2 MPI processes 82: 82: Non-default thread affinity set, disabling internal thread affinity 82: @@ -304069,15 +304345,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 64 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 198.6 +82: Time: 0.046 0.023 198.1 82: (ns/day) (hour/ns) -82: Performance: 135.105 0.178 +82: Performance: 63.495 0.378 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: @@ -304091,12 +304370,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304107,7 +304380,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304121,29 +304397,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 76 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.005 196.8 +82: Time: 0.077 0.052 147.1 82: (ns/day) (hour/ns) -82: Performance: 274.990 0.087 +82: Performance: 28.018 0.857 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304157,10 +304422,21 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304174,19 +304450,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 55 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.0 +82: Time: 0.039 0.020 198.3 82: (ns/day) (hour/ns) -82: Performance: 238.127 0.101 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 74.759 0.321 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (73 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (392 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -304199,11 +304475,13 @@ 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: 82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304214,8 +304492,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -304229,13 +304505,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.2 +82: Time: 0.066 0.033 199.2 82: (ns/day) (hour/ns) -82: Performance: 241.119 0.100 +82: Performance: 44.253 0.542 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304246,6 +304522,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304259,10 +304538,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304276,18 +304552,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 53 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.004 196.7 +82: Time: 0.159 0.080 199.5 82: (ns/day) (hour/ns) -82: Performance: 334.988 0.072 +82: Performance: 18.442 1.301 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304301,9 +304577,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304314,7 +304587,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304328,19 +304604,22 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE: 69 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.004 196.8 +82: Time: 0.070 0.037 188.0 82: (ns/day) (hour/ns) -82: Performance: 327.169 0.073 +82: Performance: 39.560 0.607 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304351,10 +304630,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304365,9 +304640,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304382,13 +304658,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 53 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 198.2 +82: Time: 0.043 0.021 198.4 82: (ns/day) (hour/ns) -82: Performance: 253.429 0.095 +82: Performance: 68.404 0.351 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -304404,13 +304680,15 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: +82: There were 2 NOTEs +82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -304418,9 +304696,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304434,16 +304710,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.6 +82: Time: 0.057 0.029 198.1 82: (ns/day) (hour/ns) -82: Performance: 235.943 0.102 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Performance: 50.825 0.472 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: @@ -304457,10 +304733,12 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304470,10 +304748,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304487,19 +304763,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.005 198.0 +82: Time: 0.066 0.043 152.4 82: (ns/day) (hour/ns) -82: Performance: 287.194 0.084 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Performance: 34.130 0.703 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (63 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (505 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -304511,9 +304787,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -304521,6 +304794,11 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304530,9 +304808,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -304549,18 +304825,31 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 60%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 9%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 43 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 196.6 +82: Time: 0.087 0.046 187.8 82: (ns/day) (hour/ns) -82: Performance: 224.794 0.107 +82: Performance: 31.679 0.758 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304571,9 +304860,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -304581,18 +304867,8 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -304609,23 +304885,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 63%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 42 % of the run time was spent communicating energies, +82: NOTE: 60 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 195.7 +82: Time: 0.041 0.021 194.8 82: (ns/day) (hour/ns) -82: Performance: 310.381 0.077 +82: Performance: 70.282 0.341 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304635,9 +304911,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -304645,16 +304918,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 4. @@ -304664,7 +304927,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -304673,30 +304936,43 @@ 82: 82: Using 1 OpenMP thread per MPI process 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 42 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.004 195.2 +82: Time: 0.684 0.342 199.9 82: (ns/day) (hour/ns) -82: Performance: 336.792 0.071 +82: Performance: 4.293 5.590 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304711,17 +304987,22 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). @@ -304732,12 +305013,7 @@ 82: 82: 82: There were 4 NOTEs -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -304754,18 +305030,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.2 +82: Time: 1.342 0.671 199.9 82: (ns/day) (hour/ns) -82: Performance: 200.074 0.120 +82: Performance: 2.188 10.969 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -304791,16 +305067,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -304810,8 +305076,18 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes 82: @@ -304821,29 +305097,41 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 6.7%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.5%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.8%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 196.6 +82: Time: 0.068 0.034 198.3 82: (ns/day) (hour/ns) -82: Performance: 217.993 0.110 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Performance: 42.736 0.562 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304855,9 +305143,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -304865,16 +305150,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -304884,7 +305159,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -304895,29 +305170,29 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 2.8%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.012 197.8 +82: Time: 0.130 0.065 198.4 82: (ns/day) (hour/ns) -82: Performance: 125.562 0.191 +82: Performance: 22.476 1.068 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (67 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (1487 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -304938,12 +305213,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -304954,11 +305223,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -304975,18 +305250,31 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 64%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 14%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 42 % of the run time was spent communicating energies, +82: NOTE: 61 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 196.6 +82: Time: 0.124 0.062 198.7 82: (ns/day) (hour/ns) -82: Performance: 217.739 0.110 +82: Performance: 23.620 1.016 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305003,9 +305291,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -305013,20 +305298,10 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305042,24 +305317,43 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 62%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 29.0%. +82: The balanceable part of the MD step is 32%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 9.2%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: +82: NOTE: 9.2 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 55 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 196.0 +82: Time: 0.107 0.054 199.0 82: (ns/day) (hour/ns) -82: Performance: 252.815 0.095 +82: Performance: 27.259 0.880 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305075,9 +305369,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -305085,20 +305376,10 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305115,23 +305396,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 195.9 +82: Time: 0.071 0.036 198.3 82: (ns/day) (hour/ns) -82: Performance: 240.301 0.100 +82: Performance: 40.781 0.589 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305149,8 +305430,6 @@ 82: We recommend using the C-rescale barostat instead. 82: 82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -305158,6 +305437,15 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: Can not increase nstlist because an NVE ensemble is used +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305167,13 +305455,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes 82: 82: Non-default thread affinity set, disabling internal thread affinity @@ -305188,18 +305469,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.3 +82: Time: 0.038 0.019 196.7 82: (ns/day) (hour/ns) -82: Performance: 199.585 0.120 +82: Performance: 76.713 0.313 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -305221,9 +305502,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -305231,6 +305509,13 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305240,11 +305525,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305261,24 +305542,25 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.1 +82: Time: 0.026 0.013 195.3 82: (ns/day) (hour/ns) -82: Performance: 183.561 0.131 +82: Performance: 109.963 0.218 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations +82: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of 82: your simulation. @@ -305294,16 +305576,15 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305312,12 +305593,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305334,23 +305615,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 5.1%. +82: The balanceable part of the MD step is 19%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: 82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: -82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.1 -82: (ns/day) (hour/ns) -82: Performance: 183.354 0.131 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Core t (s) Wall t (s) (%) +82: Time: 0.039 0.020 196.5 +82: (ns/day) (hour/ns) +82: Performance: 74.474 0.322 +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (326 ms) 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (68 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -305365,13 +305646,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305383,7 +305664,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305400,18 +305681,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 65%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 8%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.2 +82: Time: 0.063 0.032 198.1 82: (ns/day) (hour/ns) -82: Performance: 183.638 0.131 +82: Performance: 46.555 0.516 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305443,7 +305724,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305460,23 +305741,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 65%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. -82: +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 59%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 197.1 +82: Time: 0.025 0.013 195.5 82: (ns/day) (hour/ns) -82: Performance: 201.508 0.119 +82: Performance: 116.522 0.206 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305504,10 +305785,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305524,23 +305805,24 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 196.4 +82: Time: 0.033 0.017 194.0 82: (ns/day) (hour/ns) -82: Performance: 248.231 0.097 +82: Performance: 86.217 0.278 +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305551,16 +305833,15 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305572,7 +305853,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305589,18 +305870,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 58%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.3 +82: Time: 0.027 0.014 195.0 82: (ns/day) (hour/ns) -82: Performance: 175.999 0.136 +82: Performance: 104.972 0.229 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -305637,7 +305918,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305654,22 +305935,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 196.7 +82: Time: 0.030 0.015 196.0 82: (ns/day) (hour/ns) -82: Performance: 189.784 0.126 +82: Performance: 95.049 0.253 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305681,7 +305963,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -305702,7 +305983,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305713,29 +305994,29 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.3 +82: Time: 0.055 0.028 195.7 82: (ns/day) (hour/ns) -82: Performance: 170.904 0.140 +82: Performance: 52.669 0.456 +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (257 ms) 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (71 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -305750,11 +306031,11 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: @@ -305763,7 +306044,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305778,10 +306059,14 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.2 +82: Time: 0.049 0.025 196.6 82: (ns/day) (hour/ns) -82: Performance: 178.477 0.134 +82: Performance: 59.359 0.404 +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305792,11 +306077,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305808,7 +306092,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305822,16 +306106,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 +82: NOTE: 48 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 195.0 +82: Time: 0.059 0.030 195.0 82: (ns/day) (hour/ns) -82: Performance: 312.617 0.077 +82: Performance: 48.486 0.495 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305844,11 +306131,11 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: @@ -305865,7 +306152,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305879,16 +306166,20 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE: 13 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.005 194.8 +82: Time: 0.033 0.017 192.4 82: (ns/day) (hour/ns) -82: Performance: 323.162 0.074 +82: Performance: 86.309 0.278 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305899,7 +306190,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -305923,7 +306213,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305938,14 +306228,18 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 64 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.8 +82: Time: 0.096 0.059 161.4 82: (ns/day) (hour/ns) -82: Performance: 204.701 0.117 +82: Performance: 24.814 0.967 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305957,12 +306251,11 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -305981,7 +306274,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305997,13 +306290,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.6 +82: Time: 0.058 0.030 197.1 82: (ns/day) (hour/ns) -82: Performance: 209.007 0.115 +82: Performance: 49.553 0.484 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306015,7 +306309,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -306039,7 +306332,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306053,17 +306346,31 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: +82: NOTE: 50 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.7 +82: Time: 0.093 0.047 196.9 82: (ns/day) (hour/ns) -82: Performance: 199.672 0.120 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Performance: 31.112 0.771 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (65 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (357 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306080,25 +306387,14 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306113,10 +306409,14 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 26 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 197.8 +82: Time: 0.140 0.070 198.6 82: (ns/day) (hour/ns) -82: Performance: 141.740 0.169 +82: Performance: 20.860 1.151 +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306133,7 +306433,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -306151,7 +306450,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306166,15 +306465,19 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 24 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 195.9 +82: Time: 0.044 0.023 195.3 82: (ns/day) (hour/ns) -82: Performance: 234.030 0.103 +82: Performance: 64.802 0.370 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306190,14 +306493,13 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: @@ -306208,7 +306510,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306222,15 +306524,15 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 194.5 +82: Time: 0.032 0.016 196.2 82: (ns/day) (hour/ns) -82: Performance: 245.149 0.098 +82: Performance: 90.872 0.264 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306251,8 +306553,8 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306266,7 +306568,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306278,17 +306580,33 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: 82: Writing final coordinates. 82: +82: NOTE: 55 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.6 +82: Time: 1.187 0.594 199.8 82: (ns/day) (hour/ns) -82: Performance: 207.974 0.115 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Performance: 2.473 9.706 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306306,25 +306624,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306338,15 +306643,28 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 197.7 +82: Time: 0.077 0.047 164.2 82: (ns/day) (hour/ns) -82: Performance: 122.092 0.197 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Performance: 31.450 0.763 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306364,25 +306682,12 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306394,18 +306699,18 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 196.9 +82: Time: 0.032 0.016 196.1 82: (ns/day) (hour/ns) -82: Performance: 189.910 0.126 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Performance: 89.973 0.267 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (76 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (962 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -306417,10 +306722,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306431,9 +306738,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306448,10 +306753,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 30 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.3 +82: Time: 0.120 0.066 180.7 82: (ns/day) (hour/ns) -82: Performance: 165.716 0.145 +82: Performance: 22.183 1.082 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306462,10 +306770,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306476,9 +306786,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306490,18 +306798,18 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 196.6 +82: Time: 0.068 0.035 197.8 82: (ns/day) (hour/ns) -82: Performance: 221.939 0.108 +82: Performance: 42.493 0.565 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306514,7 +306822,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306525,9 +306832,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306543,14 +306851,17 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 196.6 +82: Time: 0.060 0.031 197.5 82: (ns/day) (hour/ns) -82: Performance: 224.156 0.107 +82: Performance: 48.136 0.499 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306561,23 +306872,20 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306593,9 +306901,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 197.2 +82: Time: 0.077 0.039 197.6 82: (ns/day) (hour/ns) -82: Performance: 173.165 0.139 +82: Performance: 37.911 0.633 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -306611,10 +306919,14 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306625,10 +306937,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -306642,10 +306950,14 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 20 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 196.9 +82: Time: 0.064 0.032 196.7 82: (ns/day) (hour/ns) -82: Performance: 181.549 0.132 +82: Performance: 45.399 0.529 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -306661,10 +306973,12 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306675,9 +306989,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306689,18 +307001,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: 82: Writing final coordinates. 82: +82: NOTE: 21 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 196.3 +82: Time: 0.096 0.048 197.4 82: (ns/day) (hour/ns) -82: Performance: 188.072 0.128 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Performance: 30.315 0.792 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (73 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (420 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -306712,6 +307027,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306719,16 +307037,13 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306744,23 +307059,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 197.0 +82: Time: 0.074 0.037 198.1 82: (ns/day) (hour/ns) -82: Performance: 192.817 0.124 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: +82: Performance: 39.530 0.607 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306772,8 +307076,19 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306789,14 +307104,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.006 195.9 +82: Time: 0.034 0.017 195.9 82: (ns/day) (hour/ns) -82: Performance: 226.642 0.106 +82: Performance: 84.525 0.284 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306811,14 +307126,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -306828,10 +307135,18 @@ 82: 82: 82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -306844,30 +307159,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 196.1 +82: Time: 0.061 0.031 197.2 82: (ns/day) (hour/ns) -82: Performance: 243.189 0.099 +82: Performance: 47.604 0.504 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306879,6 +307182,18 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -306888,7 +307203,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306900,15 +307215,18 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: 82: Writing final coordinates. 82: +82: NOTE: 24 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.2 +82: Time: 0.043 0.022 194.8 82: (ns/day) (hour/ns) -82: Performance: 172.291 0.139 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Performance: 66.574 0.361 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: @@ -306927,16 +307245,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -306946,7 +307254,17 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -306962,28 +307280,16 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.7 +82: Time: 0.047 0.024 197.2 82: (ns/day) (hour/ns) -82: Performance: 199.372 0.120 +82: Performance: 62.289 0.385 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306995,6 +307301,18 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307004,7 +307322,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307020,15 +307338,15 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.1 +82: Time: 0.072 0.036 197.9 82: (ns/day) (hour/ns) -82: Performance: 178.695 0.134 +82: Performance: 40.546 0.592 +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (296 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (70 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307039,9 +307357,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307050,6 +307365,11 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307059,9 +307379,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307077,9 +307395,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 197.3 +82: Time: 0.071 0.036 198.1 82: (ns/day) (hour/ns) -82: Performance: 167.967 0.143 +82: Performance: 40.720 0.589 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307094,13 +307412,6 @@ 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -82: for current Trotter decomposition methods with vv, nsttcouple and -82: nstpcouple must be equal. Both have been reset to -82: min(nsttcouple,nstpcouple) = 2 -82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307111,8 +307422,15 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +82: for current Trotter decomposition methods with vv, nsttcouple and +82: nstpcouple must be equal. Both have been reset to +82: min(nsttcouple,nstpcouple) = 2 +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307128,14 +307446,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.1 +82: Time: 0.054 0.027 197.5 82: (ns/day) (hour/ns) -82: Performance: 201.531 0.119 +82: Performance: 54.156 0.443 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307145,9 +307463,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307156,16 +307471,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307175,7 +307480,20 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307187,18 +307505,35 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: 82: Writing final coordinates. 82: +82: NOTE: 18 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 196.3 +82: Time: 0.112 0.057 198.7 82: (ns/day) (hour/ns) -82: Performance: 200.635 0.120 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Performance: 25.987 0.924 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307209,9 +307544,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307220,16 +307552,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307239,7 +307561,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307255,9 +307577,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 196.7 +82: Time: 0.069 0.035 197.9 82: (ns/day) (hour/ns) -82: Performance: 163.894 0.146 +82: Performance: 42.114 0.570 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -307273,9 +307595,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307284,16 +307603,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307303,7 +307612,20 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307317,15 +307639,31 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: +82: NOTE: 32 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 196.1 +82: Time: 0.105 0.055 189.2 82: (ns/day) (hour/ns) -82: Performance: 195.739 0.123 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Performance: 26.505 0.905 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307337,9 +307675,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307348,16 +307683,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307367,7 +307692,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307383,29 +307708,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.014 0.007 195.8 +82: Time: 0.092 0.046 198.5 82: (ns/day) (hour/ns) -82: Performance: 203.434 0.118 +82: Performance: 31.713 0.757 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (74 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (382 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307417,8 +307731,19 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307434,23 +307759,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 197.9 +82: Time: 0.123 0.062 198.9 82: (ns/day) (hour/ns) -82: Performance: 132.905 0.181 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: +82: Performance: 23.691 1.013 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307462,8 +307776,19 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307477,29 +307802,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 196.6 +82: Time: 0.077 0.039 198.5 82: (ns/day) (hour/ns) -82: Performance: 221.768 0.108 +82: Performance: 37.814 0.635 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (4) -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307511,8 +307825,19 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (4) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307524,17 +307849,17 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 195.6 +82: Time: 0.068 0.034 198.4 82: (ns/day) (hour/ns) -82: Performance: 260.882 0.092 +82: Performance: 42.672 0.562 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307546,10 +307871,14 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307560,10 +307889,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -307574,32 +307899,20 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.008 197.1 +82: Time: 0.057 0.029 197.9 82: (ns/day) (hour/ns) -82: Performance: 175.331 0.137 -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Performance: 51.277 0.468 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307611,8 +307924,20 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307628,30 +307953,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 196.8 +82: Time: 0.064 0.032 198.3 82: (ns/day) (hour/ns) -82: Performance: 187.309 0.128 +82: Performance: 45.452 0.528 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -307661,8 +307974,20 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307678,20 +308003,20 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 197.0 +82: Time: 0.062 0.031 198.2 82: (ns/day) (hour/ns) -82: Performance: 182.682 0.131 +82: Performance: 46.708 0.514 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (74 ms) -82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1769 ms total) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (340 ms) +82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (10412 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 25 tests from 1 test suite ran. (1786 ms total) +82: [==========] 25 tests from 1 test suite ran. (10650 ms total) 82: [ PASSED ] 25 tests. -82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 2.15 sec +82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 12.23 sec test 83 Start 83: MdrunCoordinationConstraintsTests1Rank @@ -307725,6 +308050,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -307734,15 +308067,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -307757,9 +308082,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.6 +83: Time: 0.016 0.016 99.3 83: (ns/day) (hour/ns) -83: Performance: 162.785 0.147 +83: Performance: 93.324 0.257 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307770,8 +308095,8 @@ 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: @@ -307783,6 +308108,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -307791,16 +308124,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -307815,9 +308140,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.005 98.9 +83: Time: 0.024 0.024 99.2 83: (ns/day) (hour/ns) -83: Performance: 269.965 0.089 +83: Performance: 60.625 0.396 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307843,12 +308168,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -307865,10 +308184,16 @@ 83: 83: There were 5 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -307883,9 +308208,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.4 +83: Time: 0.016 0.016 98.8 83: (ns/day) (hour/ns) -83: Performance: 226.726 0.106 +83: Performance: 93.655 0.256 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307899,18 +308224,12 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -307920,14 +308239,20 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -307937,7 +308262,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -307952,9 +308277,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.5 +83: Time: 0.018 0.018 99.3 83: (ns/day) (hour/ns) -83: Performance: 206.933 0.116 +83: Performance: 80.547 0.298 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -307981,22 +308306,12 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -308006,7 +308321,17 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308021,9 +308346,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.030 0.030 99.6 83: (ns/day) (hour/ns) -83: Performance: 192.146 0.125 +83: Performance: 48.777 0.492 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -308050,8 +308375,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308068,6 +308391,8 @@ 83: 83: There were 5 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -308075,7 +308400,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308090,12 +308415,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.2 +83: Time: 0.041 0.041 99.7 83: (ns/day) (hour/ns) -83: Performance: 203.072 0.118 +83: Performance: 36.009 0.667 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1181 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6235 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -308120,6 +308445,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -308128,16 +308461,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308152,9 +308477,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.008 99.5 +83: Time: 0.045 0.045 99.7 83: (ns/day) (hour/ns) -83: Performance: 194.789 0.123 +83: Performance: 32.509 0.738 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308171,12 +308496,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -308186,16 +308505,22 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308210,9 +308535,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.4 +83: Time: 0.014 0.015 99.1 83: (ns/day) (hour/ns) -83: Performance: 242.419 0.099 +83: Performance: 100.514 0.239 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308255,7 +308580,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308270,9 +308595,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.006 99.3 +83: Time: 0.290 0.290 100.0 83: (ns/day) (hour/ns) -83: Performance: 266.082 0.090 +83: Performance: 5.059 4.744 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308299,6 +308624,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -308307,16 +308640,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308331,9 +308656,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.3 +83: Time: 0.050 0.050 99.7 83: (ns/day) (hour/ns) -83: Performance: 180.673 0.133 +83: Performance: 29.355 0.818 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -308347,8 +308672,8 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: @@ -308360,6 +308685,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -308369,15 +308702,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308392,9 +308717,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.5 +83: Time: 0.022 0.022 98.8 83: (ns/day) (hour/ns) -83: Performance: 119.563 0.201 +83: Performance: 65.906 0.364 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -308421,14 +308746,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308437,8 +308754,16 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308453,13 +308778,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.5 +83: Time: 0.046 0.047 99.7 83: (ns/day) (hour/ns) -83: Performance: 202.026 0.119 +83: Performance: 31.539 0.761 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1149 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308470,18 +308793,14 @@ 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5188 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -308491,16 +308810,22 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308515,9 +308840,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.3 +83: Time: 0.032 0.032 99.7 83: (ns/day) (hour/ns) -83: Performance: 158.656 0.151 +83: Performance: 46.363 0.518 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308536,6 +308861,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -308550,15 +308883,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308573,9 +308898,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.005 98.9 +83: Time: 0.022 0.022 99.3 83: (ns/day) (hour/ns) -83: Performance: 271.967 0.088 +83: Performance: 67.307 0.357 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308601,8 +308926,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308611,6 +308934,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -308618,7 +308943,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308633,9 +308958,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.005 99.2 +83: Time: 0.191 0.191 99.9 83: (ns/day) (hour/ns) -83: Performance: 287.355 0.084 +83: Performance: 7.695 3.119 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308657,11 +308982,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -308672,6 +308992,11 @@ 83: 83: This run will generate roughly 0 Mb of data 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308679,7 +309004,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308694,9 +309019,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.3 +83: Time: 0.568 0.568 100.0 83: (ns/day) (hour/ns) -83: Performance: 204.977 0.117 +83: Performance: 2.584 9.289 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -308723,8 +309048,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308733,6 +309056,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -308740,7 +309065,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308755,9 +309080,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.048 0.048 99.8 83: (ns/day) (hour/ns) -83: Performance: 177.054 0.136 +83: Performance: 30.467 0.788 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -308771,8 +309096,8 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: @@ -308784,8 +309109,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308794,6 +309117,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -308801,7 +309126,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -308812,17 +309137,17 @@ 83: 83: starting mdrun 'spc2' 83: 16 steps, 0.0 ps. +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (9012 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.038 0.038 99.8 83: (ns/day) (hour/ns) -83: Performance: 190.389 0.126 +83: Performance: 38.425 0.625 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1149 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308841,14 +309166,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308857,8 +309174,16 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -308874,9 +309199,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.032 0.032 99.6 83: (ns/day) (hour/ns) -83: Performance: 187.794 0.128 +83: Performance: 45.917 0.523 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308893,7 +309218,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308903,6 +309227,9 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308910,9 +309237,7 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -308928,9 +309253,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.0 +83: Time: 0.037 0.037 99.6 83: (ns/day) (hour/ns) -83: Performance: 257.981 0.093 +83: Performance: 39.380 0.609 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308949,7 +309274,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308960,6 +309284,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -308976,7 +309301,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -308992,9 +309317,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.0 +83: Time: 0.022 0.022 99.5 83: (ns/day) (hour/ns) -83: Performance: 257.195 0.093 +83: Performance: 65.525 0.366 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309016,16 +309341,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309041,7 +309356,17 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309057,9 +309382,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.2 +83: Time: 0.582 0.582 100.0 83: (ns/day) (hour/ns) -83: Performance: 200.959 0.119 +83: Performance: 2.524 9.508 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -309081,16 +309406,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309106,7 +309421,17 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309122,9 +309447,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.026 0.026 99.5 83: (ns/day) (hour/ns) -83: Performance: 192.585 0.125 +83: Performance: 55.702 0.431 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -309146,22 +309471,12 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. @@ -309171,7 +309486,17 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309183,17 +309508,17 @@ 83: 83: starting mdrun 'spc2' 83: 16 steps, 0.0 ps. +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7316 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.4 +83: Time: 0.026 0.027 99.6 83: (ns/day) (hour/ns) -83: Performance: 213.391 0.112 +83: Performance: 55.399 0.433 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1146 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309212,6 +309537,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -309221,15 +309554,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309245,9 +309570,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.2 +83: Time: 0.045 0.045 99.7 83: (ns/day) (hour/ns) -83: Performance: 189.109 0.127 +83: Performance: 32.558 0.737 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309258,13 +309583,12 @@ 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -309274,6 +309598,9 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309281,9 +309608,7 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309299,9 +309624,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.0 +83: Time: 0.029 0.029 99.6 83: (ns/day) (hour/ns) -83: Performance: 244.197 0.098 +83: Performance: 50.983 0.471 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309320,7 +309645,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -309330,16 +309654,17 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309355,9 +309680,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.7 +83: Time: 0.010 0.010 98.5 83: (ns/day) (hour/ns) -83: Performance: 122.460 0.196 +83: Performance: 149.522 0.161 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309377,7 +309702,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -309386,6 +309710,7 @@ 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -309393,10 +309718,10 @@ 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309412,9 +309737,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.038 0.038 99.7 83: (ns/day) (hour/ns) -83: Performance: 186.566 0.129 +83: Performance: 38.950 0.616 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -309436,14 +309761,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309452,8 +309769,16 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309469,9 +309794,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 98.9 +83: Time: 0.026 0.027 99.3 83: (ns/day) (hour/ns) -83: Performance: 191.489 0.125 +83: Performance: 55.185 0.435 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -309501,6 +309826,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309508,9 +309835,7 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309526,12 +309851,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 98.8 +83: Time: 0.034 0.035 99.6 83: (ns/day) (hour/ns) -83: Performance: 200.436 0.120 +83: Performance: 42.510 0.565 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1152 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (6951 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -309553,22 +309878,22 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309584,9 +309909,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.4 +83: Time: 0.026 0.026 99.4 83: (ns/day) (hour/ns) -83: Performance: 175.251 0.137 +83: Performance: 56.652 0.424 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309605,24 +309930,24 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309638,9 +309963,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.3 +83: Time: 0.030 0.030 99.6 83: (ns/day) (hour/ns) -83: Performance: 255.605 0.094 +83: Performance: 49.174 0.488 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309669,16 +309994,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: +83: 83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309694,9 +310019,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.0 +83: Time: 0.048 0.048 99.5 83: (ns/day) (hour/ns) -83: Performance: 263.375 0.091 +83: Performance: 30.593 0.784 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309718,14 +310043,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309734,8 +310051,16 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309751,9 +310076,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.073 0.073 99.7 83: (ns/day) (hour/ns) -83: Performance: 191.168 0.126 +83: Performance: 20.050 1.197 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -309775,14 +310100,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309791,8 +310108,16 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309808,9 +310133,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.4 +83: Time: 0.085 0.085 99.8 83: (ns/day) (hour/ns) -83: Performance: 140.131 0.171 +83: Performance: 17.307 1.387 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -309832,8 +310157,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309842,6 +310165,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -309849,7 +310174,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309865,12 +310190,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.2 +83: Time: 0.622 0.622 100.0 83: (ns/day) (hour/ns) -83: Performance: 199.935 0.120 +83: Performance: 2.362 10.161 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1152 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (9301 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -309888,9 +310213,9 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: @@ -309898,16 +310223,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: +83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309923,9 +310248,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.7 +83: Time: 0.773 0.773 100.0 83: (ns/day) (hour/ns) -83: Performance: 138.102 0.174 +83: Performance: 1.899 12.636 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309936,14 +310261,22 @@ 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -309952,16 +310285,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -309977,9 +310302,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.3 +83: Time: 0.574 0.574 100.0 83: (ns/day) (hour/ns) -83: Performance: 219.090 0.110 +83: Performance: 2.560 9.376 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310025,7 +310350,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310041,9 +310366,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.005 99.0 +83: Time: 0.034 0.034 99.6 83: (ns/day) (hour/ns) -83: Performance: 304.708 0.079 +83: Performance: 43.600 0.550 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310065,8 +310390,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310083,6 +310406,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -310090,7 +310415,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310106,9 +310431,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.4 +83: Time: 0.047 0.048 99.6 83: (ns/day) (hour/ns) -83: Performance: 181.530 0.132 +83: Performance: 30.913 0.776 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -310128,7 +310453,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -310139,6 +310463,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -310155,7 +310480,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310171,9 +310496,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.3 +83: Time: 0.031 0.032 99.4 83: (ns/day) (hour/ns) -83: Performance: 190.926 0.126 +83: Performance: 46.518 0.516 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -310195,22 +310520,12 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -310220,7 +310535,17 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310232,17 +310557,17 @@ 83: 83: starting mdrun 'spc2' 83: 16 steps, 0.0 ps. +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (8871 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.5 +83: Time: 0.022 0.022 99.1 83: (ns/day) (hour/ns) -83: Performance: 202.698 0.118 +83: Performance: 67.241 0.357 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1149 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310253,14 +310578,22 @@ 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (1) 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310270,15 +310603,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310294,9 +310619,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.3 +83: Time: 0.018 0.018 99.3 83: (ns/day) (hour/ns) -83: Performance: 191.364 0.125 +83: Performance: 79.821 0.301 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310315,8 +310640,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310325,6 +310648,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -310332,7 +310657,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310348,9 +310673,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.1 +83: Time: 0.019 0.019 99.5 83: (ns/day) (hour/ns) -83: Performance: 251.484 0.095 +83: Performance: 76.200 0.315 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310371,8 +310696,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310381,6 +310704,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -310388,7 +310713,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310404,9 +310729,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.2 +83: Time: 0.019 0.019 98.9 83: (ns/day) (hour/ns) -83: Performance: 241.914 0.099 +83: Performance: 76.840 0.312 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310430,6 +310755,12 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310438,14 +310769,8 @@ 83: 83: There were 3 NOTEs 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310461,9 +310786,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.4 +83: Time: 0.029 0.029 99.3 83: (ns/day) (hour/ns) -83: Performance: 158.656 0.151 +83: Performance: 50.460 0.476 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -310477,14 +310802,22 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310494,15 +310827,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310518,9 +310843,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.3 +83: Time: 0.022 0.022 99.5 83: (ns/day) (hour/ns) -83: Performance: 213.531 0.112 +83: Performance: 66.247 0.362 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -310542,6 +310867,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310550,16 +310883,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310571,17 +310896,17 @@ 83: 83: starting mdrun 'spc2' 83: 16 steps, 0.0 ps. +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4755 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.5 +83: Time: 0.026 0.026 99.5 83: (ns/day) (hour/ns) -83: Performance: 214.849 0.112 +83: Performance: 55.882 0.429 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1148 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310600,6 +310925,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310608,16 +310941,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310633,9 +310958,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.6 +83: Time: 0.051 0.051 99.8 83: (ns/day) (hour/ns) -83: Performance: 176.861 0.136 +83: Performance: 28.797 0.833 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310652,16 +310977,8 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310670,8 +310987,16 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310687,9 +311012,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.1 +83: Time: 0.039 0.039 99.6 83: (ns/day) (hour/ns) -83: Performance: 247.891 0.097 +83: Performance: 37.542 0.639 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310708,8 +311033,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -310720,6 +311043,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -310727,7 +311052,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310743,9 +311068,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.006 99.5 +83: Time: 0.031 0.031 99.6 83: (ns/day) (hour/ns) -83: Performance: 226.442 0.106 +83: Performance: 47.833 0.502 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310759,14 +311084,22 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310776,15 +311109,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310800,9 +311125,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.6 +83: Time: 0.047 0.048 99.8 83: (ns/day) (hour/ns) -83: Performance: 164.458 0.146 +83: Performance: 30.916 0.776 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -310824,6 +311149,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310833,15 +311166,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310857,9 +311182,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.6 +83: Time: 0.051 0.051 99.8 83: (ns/day) (hour/ns) -83: Performance: 189.341 0.127 +83: Performance: 28.755 0.835 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -310881,8 +311206,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310891,6 +311214,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -310898,7 +311223,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310914,12 +311239,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.4 +83: Time: 0.039 0.039 99.7 83: (ns/day) (hour/ns) -83: Performance: 168.093 0.143 +83: Performance: 37.226 0.645 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1151 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (5979 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -310944,8 +311269,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310954,6 +311277,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -310961,7 +311286,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310976,9 +311301,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.7 +83: Time: 0.040 0.040 99.8 83: (ns/day) (hour/ns) -83: Performance: 143.070 0.168 +83: Performance: 36.418 0.659 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310998,12 +311323,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -311011,6 +311330,12 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -311019,7 +311344,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311034,9 +311359,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.047 0.047 99.8 83: (ns/day) (hour/ns) -83: Performance: 157.082 0.153 +83: Performance: 31.032 0.773 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311049,18 +311374,12 @@ 83: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: Setting nstcalcenergy (100) equal to nstenergy (4) 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -311071,6 +311390,12 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -311087,7 +311412,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311102,9 +311427,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.043 0.043 99.8 83: (ns/day) (hour/ns) -83: Performance: 99.581 0.241 +83: Performance: 34.239 0.701 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311124,6 +311449,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -311131,8 +311466,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311148,15 +311481,7 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311171,9 +311496,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.010 99.7 +83: Time: 0.023 0.023 99.6 83: (ns/day) (hour/ns) -83: Performance: 154.463 0.155 +83: Performance: 62.806 0.382 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -311193,12 +311518,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -311208,14 +311527,20 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -311225,7 +311550,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311240,9 +311565,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.8 +83: Time: 0.055 0.055 99.8 83: (ns/day) (hour/ns) -83: Performance: 138.325 0.174 +83: Performance: 26.508 0.905 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -311262,6 +311587,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -311269,8 +311604,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311286,15 +311619,7 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311305,17 +311630,17 @@ 83: 83: starting mdrun 'spc2' 83: 16 steps, 0.0 ps. +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6365 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.034 0.034 99.7 83: (ns/day) (hour/ns) -83: Performance: 157.927 0.152 +83: Performance: 42.606 0.563 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1169 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311339,6 +311664,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -311348,15 +311681,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311371,9 +311696,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.7 +83: Time: 0.028 0.028 99.6 83: (ns/day) (hour/ns) -83: Performance: 144.293 0.166 +83: Performance: 52.692 0.455 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311390,12 +311715,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -311405,16 +311724,22 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311429,9 +311754,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.031 0.032 99.6 83: (ns/day) (hour/ns) -83: Performance: 162.626 0.148 +83: Performance: 46.487 0.516 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311457,6 +311782,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -311466,15 +311799,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311489,9 +311814,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.6 +83: Time: 0.022 0.022 99.5 83: (ns/day) (hour/ns) -83: Performance: 166.139 0.144 +83: Performance: 67.501 0.356 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311518,8 +311843,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311528,6 +311851,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -311535,7 +311860,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311550,9 +311875,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.023 0.023 99.3 83: (ns/day) (hour/ns) -83: Performance: 160.960 0.149 +83: Performance: 62.641 0.383 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -311579,6 +311904,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -311588,15 +311921,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311611,9 +311936,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.7 +83: Time: 0.036 0.037 99.7 83: (ns/day) (hour/ns) -83: Performance: 138.971 0.173 +83: Performance: 40.182 0.597 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -311633,6 +311958,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -311640,8 +311975,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311649,15 +311982,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -311672,12 +311997,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.042 0.043 99.7 83: (ns/day) (hour/ns) -83: Performance: 157.343 0.153 +83: Performance: 34.541 0.695 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1166 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4887 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -311695,9 +312020,17 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: @@ -311706,15 +312039,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311730,9 +312055,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.7 +83: Time: 0.032 0.032 99.6 83: (ns/day) (hour/ns) -83: Performance: 134.876 0.178 +83: Performance: 45.862 0.523 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311751,8 +312076,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311761,6 +312084,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -311768,7 +312093,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311784,9 +312109,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.4 +83: Time: 0.022 0.023 99.2 83: (ns/day) (hour/ns) -83: Performance: 188.900 0.127 +83: Performance: 65.223 0.368 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311805,18 +312130,8 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311832,7 +312147,17 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311848,9 +312173,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.5 +83: Time: 0.028 0.028 99.6 83: (ns/day) (hour/ns) -83: Performance: 179.667 0.134 +83: Performance: 52.820 0.454 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311872,8 +312197,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311890,6 +312213,8 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -311897,7 +312222,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311913,9 +312238,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.038 0.038 99.7 83: (ns/day) (hour/ns) -83: Performance: 164.038 0.146 +83: Performance: 38.626 0.621 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -311935,7 +312260,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -311945,14 +312269,15 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. @@ -311962,7 +312287,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311977,10 +312302,13 @@ 83: 83: Writing final coordinates. 83: +83: NOTE: 15 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.7 +83: Time: 0.055 0.055 99.8 83: (ns/day) (hour/ns) -83: Performance: 151.619 0.158 +83: Performance: 26.813 0.895 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -312000,7 +312328,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -312011,6 +312338,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -312027,7 +312355,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312043,12 +312371,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.010 99.3 +83: Time: 0.050 0.051 99.8 83: (ns/day) (hour/ns) -83: Performance: 154.389 0.155 +83: Performance: 29.058 0.826 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1162 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (5962 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -312068,14 +312396,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312084,8 +312404,16 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312101,9 +312429,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.6 +83: Time: 0.074 0.074 99.8 83: (ns/day) (hour/ns) -83: Performance: 159.020 0.151 +83: Performance: 19.733 1.216 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312120,7 +312448,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -312130,16 +312457,17 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312155,9 +312483,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.6 +83: Time: 0.044 0.044 99.7 83: (ns/day) (hour/ns) -83: Performance: 204.331 0.117 +83: Performance: 33.187 0.723 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -312178,6 +312506,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312186,16 +312522,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312211,9 +312539,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.007 99.5 +83: Time: 0.023 0.023 99.5 83: (ns/day) (hour/ns) -83: Performance: 198.045 0.121 +83: Performance: 64.161 0.374 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -312227,14 +312555,22 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312244,15 +312580,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312268,9 +312596,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.011 99.6 +83: Time: 0.046 0.046 99.7 83: (ns/day) (hour/ns) -83: Performance: 139.874 0.172 +83: Performance: 32.063 0.749 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -312294,22 +312622,22 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312325,9 +312653,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.6 +83: Time: 0.043 0.043 99.7 83: (ns/day) (hour/ns) -83: Performance: 142.801 0.168 +83: Performance: 34.342 0.699 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -312351,22 +312679,22 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312382,18 +312710,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.6 +83: Time: 0.048 0.049 99.7 83: (ns/day) (hour/ns) -83: Performance: 138.316 0.174 +83: Performance: 30.249 0.793 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1162 ms) -83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15042 ms total) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (6885 ms) +83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (87713 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 13 tests from 1 test suite ran. (15058 ms total) +83: [==========] 13 tests from 1 test suite ran. (87930 ms total) 83: [ PASSED ] 13 tests. -83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 15.42 sec +83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 89.34 sec test 84 Start 84: MdrunCoordinationConstraintsTests2Ranks @@ -312420,12 +312748,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -312435,16 +312757,22 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312461,18 +312789,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.7%. -84: The balanceable part of the MD step is 55%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: Average load imbalance: 0.7%. +84: The balanceable part of the MD step is 54%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: -84: NOTE: 45 % of the run time was spent communicating energies, +84: NOTE: 50 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 198.4 +84: Time: 0.691 0.346 199.9 84: (ns/day) (hour/ns) -84: Performance: 171.643 0.140 +84: Performance: 4.247 5.652 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312496,6 +312824,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312504,16 +312840,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312526,27 +312854,27 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.6%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.4%. +84: Average load imbalance: 0.6%. +84: The balanceable part of the MD step is 7%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.0%. 84: 84: -84: NOTE: 43 % of the run time was spent communicating energies, +84: NOTE: 37 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.005 196.5 +84: Time: 0.076 0.038 199.3 84: (ns/day) (hour/ns) -84: Performance: 304.445 0.079 +84: Performance: 38.705 0.620 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312594,7 +312922,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312607,26 +312935,26 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.5%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Average load imbalance: 2.1%. +84: The balanceable part of the MD step is 42%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: -84: NOTE: 45 % of the run time was spent communicating energies, +84: NOTE: 48 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.005 197.6 +84: Time: 0.078 0.052 152.3 84: (ns/day) (hour/ns) -84: Performance: 293.753 0.082 +84: Performance: 28.508 0.842 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312638,8 +312966,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -312659,11 +312987,13 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: +84: This run will generate roughly 0 Mb of data 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). @@ -312674,9 +313004,7 @@ 84: 84: 84: There were 5 NOTEs -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312693,20 +313021,20 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.5%. -84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 4%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.0%. 84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 44 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.3 +84: Time: 0.050 0.025 198.8 84: (ns/day) (hour/ns) -84: Performance: 202.465 0.119 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Performance: 58.372 0.411 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -312720,8 +313048,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -312733,16 +313061,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -312758,7 +313076,17 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312775,18 +313103,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.7%. -84: The balanceable part of the MD step is 42%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Average load imbalance: 3.0%. +84: The balanceable part of the MD step is 14%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: 84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.007 198.3 +84: Time: 0.062 0.031 198.8 84: (ns/day) (hour/ns) -84: Performance: 200.547 0.120 +84: Performance: 47.464 0.506 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -312823,14 +313151,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -312840,7 +313168,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312853,27 +313181,27 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.9%. -84: The balanceable part of the MD step is 40%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.8%. +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 42%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 48 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.2 +84: Time: 0.041 0.020 198.5 84: (ns/day) (hour/ns) -84: Performance: 213.717 0.112 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Performance: 71.715 0.335 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1182 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5785 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312912,10 +313240,10 @@ 84: 84: 84: -84: There were 4 NOTEs -84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312932,18 +313260,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 56%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 5.3%. +84: The balanceable part of the MD step is 34%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.8%. 84: 84: -84: NOTE: 44 % of the run time was spent communicating energies, +84: NOTE: 50 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.007 198.0 +84: Time: 0.078 0.039 199.2 84: (ns/day) (hour/ns) -84: Performance: 198.425 0.121 +84: Performance: 37.380 0.642 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312967,6 +313295,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312975,16 +313311,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -312997,27 +313325,27 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 0.8%. +84: The balanceable part of the MD step is 27%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: 84: NOTE: 43 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.005 197.5 +84: Time: 0.030 0.019 157.1 84: (ns/day) (hour/ns) -84: Performance: 272.888 0.088 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Performance: 76.244 0.315 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313027,8 +313355,8 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -313040,24 +313368,24 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: +84: There were 4 NOTEs 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313074,23 +313402,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.4%. -84: The balanceable part of the MD step is 47%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.6%. +84: The balanceable part of the MD step is 46%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: 84: -84: NOTE: 45 % of the run time was spent communicating energies, +84: NOTE: 48 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.005 197.6 +84: Time: 0.046 0.023 198.2 84: (ns/day) (hour/ns) -84: Performance: 267.497 0.090 +84: Performance: 63.951 0.375 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313114,8 +313442,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313124,6 +313450,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -313131,7 +313459,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313148,18 +313476,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.6%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 0.8%. +84: The balanceable part of the MD step is 47%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: 84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.007 197.1 +84: Time: 0.053 0.027 198.8 84: (ns/day) (hour/ns) -84: Performance: 223.262 0.107 +84: Performance: 54.886 0.437 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -313188,6 +313516,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313197,15 +313533,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313222,18 +313550,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.7%. -84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 8%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.1%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 198.2 +84: Time: 0.085 0.043 199.3 84: (ns/day) (hour/ns) -84: Performance: 195.724 0.123 +84: Performance: 34.417 0.697 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -313262,8 +313590,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313272,6 +313598,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -313279,7 +313607,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313290,29 +313618,29 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. -84: The balanceable part of the MD step is 46%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.4%. +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 45%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 197.2 +84: Time: 0.073 0.037 199.2 84: (ns/day) (hour/ns) -84: Performance: 194.663 0.123 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Performance: 40.234 0.597 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1151 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5339 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -313337,8 +313665,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313347,6 +313673,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -313354,7 +313682,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313371,18 +313699,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.7%. -84: The balanceable part of the MD step is 54%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.4%. +84: Average load imbalance: 0.5%. +84: The balanceable part of the MD step is 28%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.1%. 84: 84: 84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.012 198.5 +84: Time: 0.069 0.035 199.1 84: (ns/day) (hour/ns) -84: Performance: 124.883 0.192 +84: Performance: 42.459 0.565 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313406,6 +313734,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313414,16 +313750,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313434,29 +313762,29 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 51%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 0.5%. +84: The balanceable part of the MD step is 20%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.1%. 84: 84: -84: NOTE: 44 % of the run time was spent communicating energies, +84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.006 197.7 +84: Time: 0.053 0.027 198.3 84: (ns/day) (hour/ns) -84: Performance: 265.154 0.091 +84: Performance: 55.181 0.435 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313472,12 +313800,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -313487,16 +313809,22 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313507,29 +313835,29 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.4%. -84: The balanceable part of the MD step is 46%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 47%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: -84: NOTE: 44 % of the run time was spent communicating energies, +84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.005 197.5 +84: Time: 0.020 0.010 193.0 84: (ns/day) (hour/ns) -84: Performance: 282.745 0.085 +84: Performance: 140.406 0.171 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313540,8 +313868,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -313553,6 +313881,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313561,16 +313897,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313587,18 +313915,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.5%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 46%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.0 +84: Time: 0.087 0.044 199.1 84: (ns/day) (hour/ns) -84: Performance: 214.095 0.112 +84: Performance: 33.540 0.716 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -313620,12 +313948,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -313636,6 +313958,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -313644,7 +313972,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313661,18 +313989,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.6%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Average load imbalance: 1.2%. +84: The balanceable part of the MD step is 46%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.1 +84: Time: 0.069 0.035 199.1 84: (ns/day) (hour/ns) -84: Performance: 210.972 0.114 +84: Performance: 42.392 0.566 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -313701,6 +314029,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313710,15 +314046,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313729,29 +314057,29 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 0.8%. +84: The balanceable part of the MD step is 10%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.1%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 40 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 197.4 +84: Time: 0.052 0.026 198.7 84: (ns/day) (hour/ns) -84: Performance: 203.899 0.118 +84: Performance: 56.425 0.425 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1152 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4257 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313771,6 +314099,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313780,15 +314116,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -313804,9 +314132,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 198.3 +84: Time: 0.039 0.020 198.5 84: (ns/day) (hour/ns) -84: Performance: 123.277 0.195 +84: Performance: 74.853 0.321 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313823,9 +314151,17 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -313834,15 +314170,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -313854,18 +314182,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.006 197.0 +84: Time: 0.059 0.029 198.9 84: (ns/day) (hour/ns) -84: Performance: 247.349 0.097 +84: Performance: 49.873 0.481 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313883,16 +314211,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313908,7 +314226,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -313920,18 +314248,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.005 196.7 +84: Time: 0.053 0.027 198.8 84: (ns/day) (hour/ns) -84: Performance: 267.869 0.090 +84: Performance: 54.943 0.437 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313942,13 +314270,12 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -313958,14 +314285,15 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -313975,7 +314303,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -313991,9 +314319,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.0 +84: Time: 0.024 0.012 197.0 84: (ns/day) (hour/ns) -84: Performance: 215.022 0.112 +84: Performance: 122.783 0.195 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -314017,14 +314345,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314041,8 +314361,16 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314054,15 +314382,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.2 +84: Time: 0.031 0.016 198.2 84: (ns/day) (hour/ns) -84: Performance: 209.612 0.114 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Performance: 93.764 0.256 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -314082,7 +314410,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -314091,6 +314418,7 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -314098,8 +314426,6 @@ 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -314109,7 +314435,9 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314121,19 +314449,19 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3922 ms) +84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 197.5 +84: Time: 0.026 0.013 197.0 84: (ns/day) (hour/ns) -84: Performance: 201.452 0.119 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Performance: 113.116 0.212 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1154 ms) -84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314152,7 +314480,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -314161,6 +314488,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -314169,7 +314497,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314185,9 +314513,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.007 197.2 +84: Time: 0.050 0.025 198.8 84: (ns/day) (hour/ns) -84: Performance: 197.095 0.122 +84: Performance: 57.876 0.415 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314206,6 +314534,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -314215,15 +314551,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314237,16 +314565,19 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: NOTE: 34 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.005 195.9 +84: Time: 0.074 0.040 186.5 84: (ns/day) (hour/ns) -84: Performance: 284.482 0.084 +84: Performance: 37.083 0.647 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314264,6 +314595,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -314273,15 +314612,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314296,15 +314627,19 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 32 % of the run time was spent in domain decomposition, +84: 0 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.006 195.9 +84: Time: 0.066 0.033 198.9 84: (ns/day) (hour/ns) -84: Performance: 262.734 0.091 +84: Performance: 44.088 0.544 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -84: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314323,14 +314658,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314339,8 +314666,16 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314352,15 +314687,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.010 197.9 +84: Time: 0.060 0.030 197.7 84: (ns/day) (hour/ns) -84: Performance: 141.010 0.170 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Performance: 48.557 0.494 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -314380,8 +314715,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -314392,6 +314725,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -314399,7 +314734,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314411,15 +314746,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.007 197.7 +84: Time: 0.032 0.016 197.3 84: (ns/day) (hour/ns) -84: Performance: 224.393 0.107 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Performance: 90.868 0.264 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -314441,6 +314776,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -314449,16 +314792,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314470,18 +314805,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 198.3 +84: Time: 0.037 0.019 198.1 84: (ns/day) (hour/ns) -84: Performance: 166.072 0.145 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Performance: 79.206 0.303 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1149 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3955 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -314499,8 +314834,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -314511,6 +314844,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -314518,7 +314853,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314534,9 +314869,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.007 198.2 +84: Time: 0.036 0.018 198.2 84: (ns/day) (hour/ns) -84: Performance: 196.250 0.122 +84: Performance: 80.347 0.299 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314547,14 +314882,12 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -314565,6 +314898,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -314572,7 +314907,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314584,17 +314919,17 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.006 196.3 +84: Time: 0.024 0.012 196.2 84: (ns/day) (hour/ns) -84: Performance: 262.678 0.091 +84: Performance: 118.404 0.203 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314605,13 +314940,12 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -314621,6 +314955,9 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314628,9 +314965,7 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314644,16 +314979,16 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: -84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.005 196.3 -84: (ns/day) (hour/ns) -84: Performance: 273.058 0.088 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 +84: Core t (s) Wall t (s) (%) +84: Time: 0.025 0.013 196.7 +84: (ns/day) (hour/ns) +84: Performance: 116.099 0.207 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314664,14 +314999,22 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -314680,16 +315023,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314705,13 +315040,13 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.0 +84: Time: 0.045 0.023 198.6 84: (ns/day) (hour/ns) -84: Performance: 205.418 0.117 +84: Performance: 65.005 0.369 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314723,16 +315058,14 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314741,6 +315074,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -314748,7 +315083,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314764,13 +315099,13 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 198.1 +84: Time: 0.038 0.019 197.9 84: (ns/day) (hour/ns) -84: Performance: 201.478 0.119 +84: Performance: 77.227 0.311 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314790,6 +315125,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -314799,15 +315142,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314819,18 +315154,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.008 197.3 +84: Time: 0.086 0.043 199.2 84: (ns/day) (hour/ns) -84: Performance: 174.796 0.137 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Performance: 33.915 0.708 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1136 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (3810 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314850,6 +315185,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314859,15 +315202,7 @@ 84: 84: 84: There were 3 NOTEs -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314883,9 +315218,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 197.9 +84: Time: 0.059 0.030 198.6 84: (ns/day) (hour/ns) -84: Performance: 171.535 0.140 +84: Performance: 49.394 0.486 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314904,8 +315239,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314914,6 +315247,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -314921,7 +315256,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -314937,14 +315272,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.006 197.3 +84: Time: 0.057 0.029 198.7 84: (ns/day) (hour/ns) -84: Performance: 251.952 0.095 +84: Performance: 51.016 0.470 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314987,7 +315322,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315003,13 +315338,13 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.006 197.9 +84: Time: 0.036 0.018 198.2 84: (ns/day) (hour/ns) -84: Performance: 253.345 0.095 +84: Performance: 81.908 0.293 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315027,18 +315362,8 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315054,7 +315379,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315066,15 +315401,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 198.1 +84: Time: 0.221 0.111 199.8 84: (ns/day) (hour/ns) -84: Performance: 171.263 0.140 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Performance: 13.286 1.806 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -315094,24 +315429,14 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -315121,7 +315446,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315135,13 +315470,13 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.007 198.5 +84: Time: 0.096 0.049 195.4 84: (ns/day) (hour/ns) -84: Performance: 195.976 0.122 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Performance: 29.936 0.802 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -315163,16 +315498,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315188,7 +315513,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315202,16 +315537,16 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.007 197.5 +84: Time: 0.056 0.028 198.3 84: (ns/day) (hour/ns) -84: Performance: 216.591 0.111 +84: Performance: 51.745 0.464 +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1140 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4476 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -315229,7 +315564,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -315240,6 +315574,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -315248,7 +315583,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315264,9 +315599,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 197.3 +84: Time: 0.068 0.034 198.9 84: (ns/day) (hour/ns) -84: Performance: 202.007 0.119 +84: Performance: 43.169 0.556 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315285,8 +315620,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315295,6 +315628,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -315302,7 +315637,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315318,14 +315653,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.005 196.6 +84: Time: 0.043 0.022 198.2 84: (ns/day) (hour/ns) -84: Performance: 269.416 0.089 +84: Performance: 67.792 0.354 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315343,6 +315678,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315352,15 +315695,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315375,15 +315710,18 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.006 196.0 +84: Time: 0.049 0.025 198.8 84: (ns/day) (hour/ns) -84: Performance: 265.211 0.090 +84: Performance: 59.642 0.402 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315402,6 +315740,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315411,15 +315757,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315433,13 +315771,13 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 197.4 +84: Time: 0.042 0.021 198.4 84: (ns/day) (hour/ns) -84: Performance: 194.203 0.124 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: Performance: 69.859 0.344 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -315461,6 +315799,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315470,15 +315816,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315494,9 +315832,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 197.3 +84: Time: 0.037 0.019 198.1 84: (ns/day) (hour/ns) -84: Performance: 205.727 0.117 +84: Performance: 77.956 0.308 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -315520,8 +315858,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315530,6 +315866,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -315537,7 +315875,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315553,14 +315891,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 196.7 +84: Time: 0.034 0.017 197.6 84: (ns/day) (hour/ns) -84: Performance: 206.167 0.116 +84: Performance: 85.539 0.281 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1139 ms) +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3722 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315580,6 +315918,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315589,15 +315935,7 @@ 84: 84: 84: There were 3 NOTEs -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315613,9 +315951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 197.6 +84: Time: 0.047 0.024 198.8 84: (ns/day) (hour/ns) -84: Performance: 194.962 0.123 +84: Performance: 61.866 0.388 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315626,14 +315964,22 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315643,15 +315989,7 @@ 84: 84: 84: There were 3 NOTEs -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315665,16 +316003,16 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.006 197.0 +84: Time: 0.340 0.170 199.7 84: (ns/day) (hour/ns) -84: Performance: 238.072 0.101 +84: Performance: 8.625 2.783 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315692,6 +316030,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315701,15 +316047,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315725,14 +316063,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.006 197.7 +84: Time: 0.765 0.383 199.9 84: (ns/day) (hour/ns) -84: Performance: 243.213 0.099 +84: Performance: 3.840 6.251 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315751,6 +316089,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315759,16 +316105,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315780,15 +316118,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 197.2 +84: Time: 0.737 0.369 199.9 84: (ns/day) (hour/ns) -84: Performance: 214.196 0.112 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Performance: 3.984 6.024 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -315808,8 +316146,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315820,6 +316156,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -315827,7 +316165,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315839,15 +316177,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 197.9 +84: Time: 0.032 0.016 198.2 84: (ns/day) (hour/ns) -84: Performance: 207.218 0.116 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Performance: 90.485 0.265 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -315861,13 +316199,12 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -315878,6 +316215,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -315886,7 +316224,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315898,18 +316236,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 196.8 +84: Time: 0.032 0.016 198.1 84: (ns/day) (hour/ns) -84: Performance: 211.225 0.114 +84: Performance: 91.304 0.263 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1139 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4732 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315921,18 +316259,12 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -315943,6 +316275,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -315951,7 +316289,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -315968,15 +316306,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. +84: Average load imbalance: 0.4%. 84: The balanceable part of the MD step is 61%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.8 +84: Time: 0.107 0.054 198.9 84: (ns/day) (hour/ns) -84: Performance: 159.907 0.150 +84: Performance: 27.333 0.878 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316000,8 +316338,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316010,6 +316346,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -316017,7 +316355,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316028,26 +316366,26 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 60%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 5.8%. +84: The balanceable part of the MD step is 26%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.5%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.007 196.0 +84: Time: 0.060 0.030 197.9 84: (ns/day) (hour/ns) -84: Performance: 196.985 0.122 +84: Performance: 48.193 0.498 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316070,22 +316408,12 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. @@ -316095,7 +316423,17 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316106,26 +316444,26 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.1%. -84: The balanceable part of the MD step is 52%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.1%. +84: Average load imbalance: 1.7%. +84: The balanceable part of the MD step is 51%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 195.8 +84: Time: 0.030 0.016 196.0 84: (ns/day) (hour/ns) -84: Performance: 201.495 0.119 +84: Performance: 94.436 0.254 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316149,16 +316487,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316174,7 +316502,17 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316191,15 +316529,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 46%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.4%. +84: Average load imbalance: 2.1%. +84: The balanceable part of the MD step is 49%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.0%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.2 +84: Time: 0.063 0.032 198.0 84: (ns/day) (hour/ns) -84: Performance: 158.678 0.151 +84: Performance: 46.209 0.519 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -316228,8 +316566,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316246,6 +316582,8 @@ 84: 84: There were 5 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -316253,7 +316591,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316270,15 +316608,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.5%. -84: The balanceable part of the MD step is 50%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Average load imbalance: 1.3%. +84: The balanceable part of the MD step is 42%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.010 196.5 +84: Time: 0.056 0.028 198.2 84: (ns/day) (hour/ns) -84: Performance: 152.827 0.157 +84: Performance: 51.980 0.462 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -316300,12 +316638,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -316316,6 +316648,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -316332,7 +316670,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316343,25 +316681,27 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: -84: Writing final coordinates. 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: +84: Writing final coordinates. +84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 2.0%. +84: The balanceable part of the MD step is 48%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.4 +84: Time: 0.049 0.025 197.1 84: (ns/day) (hour/ns) -84: Performance: 159.646 0.150 +84: Performance: 58.538 0.410 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3359 ms) +84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316372,16 +316712,12 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1146 ms) -84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -316397,6 +316733,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -316404,7 +316742,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316421,15 +316759,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.2%. -84: The balanceable part of the MD step is 61%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Average load imbalance: 1.8%. +84: The balanceable part of the MD step is 12%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.8 +84: Time: 0.109 0.055 198.8 84: (ns/day) (hour/ns) -84: Performance: 156.577 0.153 +84: Performance: 26.692 0.899 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316453,8 +316791,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316463,6 +316799,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -316470,7 +316808,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316481,26 +316819,26 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 59%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 0.5%. +84: The balanceable part of the MD step is 61%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 195.7 +84: Time: 0.046 0.023 197.5 84: (ns/day) (hour/ns) -84: Performance: 206.389 0.116 +84: Performance: 62.748 0.382 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 2 time 0.002 eriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316516,8 +316854,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -316525,14 +316861,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316540,7 +316868,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316558,18 +316896,18 @@ 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. 84: Average load imbalance: 1.1%. -84: The balanceable part of the MD step is 57%, load imbalance is computed from this. +84: The balanceable part of the MD step is 56%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 195.9 +84: Time: 0.027 0.014 196.0 84: (ns/day) (hour/ns) -84: Performance: 193.143 0.124 +84: Performance: 108.284 0.222 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316594,6 +316932,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -316603,15 +316949,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316629,14 +316967,14 @@ 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. 84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 55%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: The balanceable part of the MD step is 41%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 196.1 +84: Time: 0.042 0.021 196.9 84: (ns/day) (hour/ns) -84: Performance: 165.427 0.145 +84: Performance: 69.408 0.346 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -316658,8 +316996,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -316675,6 +317011,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -316682,7 +317020,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316699,15 +317037,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. -84: The balanceable part of the MD step is 57%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 55%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.3 +84: Time: 0.077 0.039 198.0 84: (ns/day) (hour/ns) -84: Performance: 160.941 0.149 +84: Performance: 37.964 0.632 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -316736,8 +317074,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316746,6 +317082,8 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -316753,7 +317091,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -316764,27 +317102,27 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3270 ms) +84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.2%. -84: The balanceable part of the MD step is 54%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 3.0%. +84: The balanceable part of the MD step is 53%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.6%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.011 196.8 +84: Time: 0.039 0.020 196.7 84: (ns/day) (hour/ns) -84: Performance: 139.744 0.172 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Performance: 74.342 0.323 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1149 ms) -84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316795,15 +317133,14 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -316811,16 +317148,17 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316836,9 +317174,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.009 196.6 +84: Time: 0.036 0.018 196.5 84: (ns/day) (hour/ns) -84: Performance: 154.635 0.155 +84: Performance: 80.388 0.299 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316857,6 +317195,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -316866,15 +317212,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316886,18 +317224,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 195.5 +84: Time: 0.053 0.027 197.3 84: (ns/day) (hour/ns) -84: Performance: 194.469 0.123 +84: Performance: 54.369 0.441 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316907,13 +317245,12 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -316924,6 +317261,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -316940,7 +317278,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316952,18 +317290,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.007 196.2 +84: Time: 0.026 0.013 195.9 84: (ns/day) (hour/ns) -84: Performance: 200.599 0.120 +84: Performance: 112.353 0.214 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316982,22 +317320,12 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -317007,7 +317335,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317023,9 +317361,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.018 198.4 +84: Time: 0.067 0.034 198.2 84: (ns/day) (hour/ns) -84: Performance: 79.663 0.301 +84: Performance: 43.676 0.549 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -317047,9 +317385,9 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -317057,6 +317395,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317072,9 +317412,7 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317086,15 +317424,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.3 +84: Time: 0.032 0.016 196.3 84: (ns/day) (hour/ns) -84: Performance: 156.668 0.153 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: Performance: 89.667 0.268 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -317114,10 +317452,16 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317134,14 +317478,8 @@ 84: 84: There were 4 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317153,18 +317491,18 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.0 +84: Time: 0.117 0.059 199.0 84: (ns/day) (hour/ns) -84: Performance: 157.162 0.153 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: Performance: 25.030 0.959 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1157 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3279 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -317182,9 +317520,17 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -317193,15 +317539,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317217,9 +317555,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.010 196.6 +84: Time: 0.436 0.218 199.7 84: (ns/day) (hour/ns) -84: Performance: 151.569 0.158 +84: Performance: 6.726 3.568 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317236,8 +317574,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -317248,6 +317584,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -317255,7 +317593,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317271,14 +317609,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.008 195.6 +84: Time: 0.031 0.016 195.5 84: (ns/day) (hour/ns) -84: Performance: 188.940 0.127 +84: Performance: 91.165 0.263 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317296,7 +317634,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -317305,6 +317642,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -317313,7 +317651,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317329,14 +317667,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.008 196.5 +84: Time: 0.029 0.015 195.3 84: (ns/day) (hour/ns) -84: Performance: 176.196 0.136 +84: Performance: 98.109 0.245 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317353,9 +317691,17 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: @@ -317363,16 +317709,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317388,13 +317726,13 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 197.4 +84: Time: 0.080 0.041 197.0 84: (ns/day) (hour/ns) -84: Performance: 121.001 0.198 +84: Performance: 36.142 0.664 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317414,6 +317752,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317422,16 +317768,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317443,15 +317781,15 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.4 +84: Time: 0.048 0.024 196.9 84: (ns/day) (hour/ns) -84: Performance: 156.291 0.154 -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Performance: 60.399 0.397 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -317465,14 +317803,22 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317481,16 +317827,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317506,20 +317844,20 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 196.7 +84: Time: 0.091 0.046 198.3 84: (ns/day) (hour/ns) -84: Performance: 156.834 0.153 +84: Performance: 31.984 0.750 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1153 ms) -84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (14954 ms total) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3627 ms) +84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (53552 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 13 tests from 1 test suite ran. (14972 ms total) +84: [==========] 13 tests from 1 test suite ran. (53777 ms total) 84: [ PASSED ] 13 tests. -84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 15.33 sec +84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 54.99 sec test 85 Start 85: MdrunFEPTests @@ -317560,7 +317898,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -317574,7 +317912,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1786779913 +85: Setting the LD random seed to -570851361 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -317613,12 +317951,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.068 0.034 199.7 +85: Time: 0.293 0.146 199.7 85: (ns/day) (hour/ns) -85: Performance: 52.985 0.453 +85: Performance: 12.390 1.937 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (249 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (530 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -317650,7 +317988,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -317664,7 +318002,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -931136321 +85: Setting the LD random seed to -470885385 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -317703,11 +318041,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.063 0.032 199.7 +85: Time: 0.158 0.079 199.6 85: (ns/day) (hour/ns) -85: Performance: 57.478 0.418 +85: Performance: 22.923 1.047 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (114 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (271 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -317747,7 +318085,7 @@ 85: There were 4 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -317761,7 +318099,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -113328976 +85: Setting the LD random seed to -1244802181 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -317800,11 +318138,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.049 0.025 199.6 +85: Time: 0.104 0.052 199.1 85: (ns/day) (hour/ns) -85: Performance: 73.881 0.325 +85: Performance: 34.637 0.693 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (106 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (233 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -317843,7 +318181,7 @@ 85: neutralize your system with counter ions, possibly in combination with a 85: physiological salt concentration. 85: -85: Setting the LD random seed to -272385 +85: Setting the LD random seed to -21562498 85: 85: Generated 171 of the 171 non-bonded parameter combinations 85: @@ -317888,7 +318226,7 @@ 85: There were 5 NOTEs 85: 85: There were 2 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 85: @@ -317927,11 +318265,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 199.7 +85: Time: 2.778 1.389 200.0 85: (ns/day) (hour/ns) -85: Performance: 69.311 0.346 +85: Performance: 1.306 18.374 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (201 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (1653 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -317971,7 +318309,7 @@ 85: There were 4 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 85: @@ -317985,7 +318323,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -704939409 +85: Setting the LD random seed to -1210276867 85: 85: Generated 190 of the 190 non-bonded parameter combinations 85: @@ -318033,11 +318371,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.051 0.025 199.6 +85: Time: 2.526 1.263 200.0 85: (ns/day) (hour/ns) -85: Performance: 71.384 0.336 +85: Performance: 1.437 16.706 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (42 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (1316 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -318074,7 +318412,7 @@ 85: There were 4 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318088,7 +318426,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 100 steps, 0.1 ps. -85: Setting the LD random seed to -1084235905 +85: Setting the LD random seed to -85461266 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -318127,11 +318465,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.216 0.108 199.9 +85: Time: 2.345 1.173 200.0 85: (ns/day) (hour/ns) -85: Performance: 80.863 0.297 +85: Performance: 7.440 3.226 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (193 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (1365 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -318198,7 +318536,7 @@ 85: There were 2 NOTEs 85: 85: There were 11 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318212,7 +318550,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1588058587 +85: Setting the LD random seed to -1074921473 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318249,11 +318587,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.8 +85: Time: 0.223 0.112 199.6 85: (ns/day) (hour/ns) -85: Performance: 44.248 0.542 +85: Performance: 16.249 1.477 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (123 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (296 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -318326,7 +318664,7 @@ 85: There were 3 NOTEs 85: 85: There were 11 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318340,7 +318678,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -710934609 +85: Setting the LD random seed to -11544580 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318377,11 +318715,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.8 +85: Time: 0.192 0.096 199.6 85: (ns/day) (hour/ns) -85: Performance: 45.096 0.532 +85: Performance: 18.904 1.270 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (123 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (284 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -318408,7 +318746,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318422,7 +318760,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 2098968503 +85: Setting the LD random seed to -94464281 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318459,11 +318797,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.4 +85: Time: 0.097 0.049 199.1 85: (ns/day) (hour/ns) -85: Performance: 106.884 0.225 +85: Performance: 37.352 0.643 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (97 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (225 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -318484,7 +318822,7 @@ 85: There was 1 NOTE 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318502,11 +318840,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.8 +85: Time: 0.046 0.023 198.2 85: (ns/day) (hour/ns) -85: Performance: 205.763 0.117 +85: Performance: 78.579 0.305 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1335853014 +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -557998209 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318539,7 +318877,7 @@ 85: Estimate for the relative computational load of the PME mesh part: 0.88 85: 85: This run will generate roughly 0 Mb of data -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (204 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -318574,7 +318912,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318588,7 +318926,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -541067553 +85: Setting the LD random seed to -1699743825 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318625,11 +318963,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.061 0.030 199.8 +85: Time: 0.178 0.089 199.4 85: (ns/day) (hour/ns) -85: Performance: 59.715 0.402 +85: Performance: 20.294 1.183 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (111 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (274 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -318664,7 +319002,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -318678,7 +319016,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1030536439 +85: Setting the LD random seed to -29893633 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318715,17 +319053,17 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 199.7 +85: Time: 0.108 0.055 198.8 85: (ns/day) (hour/ns) -85: Performance: 97.339 0.247 +85: Performance: 33.263 0.722 85: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (97 ms) -85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1551 ms total) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (236 ms) +85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (6896 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (1566 ms total) +85: [==========] 12 tests from 1 test suite ran. (7060 ms total) 85: [ PASSED ] 12 tests. -85/91 Test #85: MdrunFEPTests ................................ Passed 1.93 sec +85/91 Test #85: MdrunFEPTests ................................ Passed 7.93 sec test 86 Start 86: MdrunPullTests @@ -318751,7 +319089,7 @@ 86: 2 3 5 0.575 nm 0.600 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -318783,11 +319121,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.040 0.020 199.6 +86: Time: 0.086 0.043 199.4 86: (ns/day) (hour/ns) -86: Performance: 91.650 0.262 +86: Performance: 42.245 0.568 86: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (234 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (763 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -318804,7 +319142,7 @@ 86: 2 3 5 0.301 nm 0.400 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -318836,11 +319174,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.018 199.5 +86: Time: 0.089 0.045 199.4 86: (ns/day) (hour/ns) -86: Performance: 101.901 0.236 +86: Performance: 40.748 0.589 86: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (213 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (767 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -318860,7 +319198,7 @@ 86: 3 3 8 0.331 nm 0.400 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -318892,11 +319230,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.094 0.047 199.8 +86: Time: 0.075 0.037 199.4 86: (ns/day) (hour/ns) -86: Performance: 38.552 0.623 +86: Performance: 48.394 0.496 86: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (232 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (708 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -318915,7 +319253,7 @@ 86: 2 3 5 0.050 nm 0.000 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -318947,17 +319285,17 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.018 199.4 +86: Time: 2.108 1.054 200.0 86: (ns/day) (hour/ns) -86: Performance: 101.637 0.236 +86: Performance: 1.721 13.942 86: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (202 ms) -86: [----------] 4 tests from PullTest/PullIntegrationTest (883 ms total) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (1760 ms) +86: [----------] 4 tests from PullTest/PullIntegrationTest (4001 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 4 tests from 1 test suite ran. (898 ms total) +86: [==========] 4 tests from 1 test suite ran. (4161 ms total) 86: [ PASSED ] 4 tests. -86/91 Test #86: MdrunPullTests ............................... Passed 1.26 sec +86/91 Test #86: MdrunPullTests ............................... Passed 4.99 sec test 87 Start 87: MdrunRotationTests @@ -318988,7 +319326,7 @@ 87: trr version: GMX_trn_file (single precision) 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319001,7 +319339,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -570462393 +87: Setting the LD random seed to -268489875 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319018,13 +319356,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.4 +87: Time: 1.296 0.648 200.0 87: (ns/day) (hour/ns) -87: Performance: 386.206 0.062 +87: Performance: 6.930 3.463 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (17 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (662 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 87: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319045,7 +319383,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319058,7 +319396,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -554838021 +87: Setting the LD random seed to 1941962751 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319075,13 +319413,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.2 +87: Time: 1.303 0.652 200.0 87: (ns/day) (hour/ns) -87: Performance: 494.390 0.049 +87: Performance: 6.893 3.482 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (13 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (663 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 87: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319102,7 +319440,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319115,7 +319453,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 2144993255 +87: Setting the LD random seed to -1096914952 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319132,13 +319470,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 199.3 +87: Time: 1.528 0.764 200.0 87: (ns/day) (hour/ns) -87: Performance: 427.247 0.056 +87: Performance: 5.881 4.081 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (15 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (776 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 87: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319159,7 +319497,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319172,7 +319510,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1484918787 +87: Setting the LD random seed to -155496517 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319189,13 +319527,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 199.2 +87: Time: 2.554 1.277 200.0 87: (ns/day) (hour/ns) -87: Performance: 520.816 0.046 +87: Performance: 3.518 6.822 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (13 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (1613 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 87: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319216,7 +319554,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319229,7 +319567,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 2111806958 +87: Setting the LD random seed to -305135656 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319246,13 +319584,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.3 +87: Time: 1.242 0.621 200.0 87: (ns/day) (hour/ns) -87: Performance: 484.065 0.050 +87: Performance: 7.235 3.317 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (13 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (632 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 87: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319273,7 +319611,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319286,7 +319624,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1074794770 +87: Setting the LD random seed to -1659502761 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319303,13 +319641,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.2 +87: Time: 0.062 0.031 199.2 87: (ns/day) (hour/ns) -87: Performance: 508.436 0.047 +87: Performance: 143.594 0.167 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (13 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (42 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 87: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319330,7 +319668,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319343,7 +319681,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 2146152437 +87: Setting the LD random seed to -268964865 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319360,13 +319698,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 199.3 +87: Time: 0.032 0.016 198.7 87: (ns/day) (hour/ns) -87: Performance: 463.765 0.052 +87: Performance: 279.367 0.086 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (31 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 87: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319387,7 +319725,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319400,7 +319738,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -2195461 +87: Setting the LD random seed to -107546113 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319417,13 +319755,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 199.2 +87: Time: 0.031 0.016 198.5 87: (ns/day) (hour/ns) -87: Performance: 520.816 0.046 +87: Performance: 285.258 0.084 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (13 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (28 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 87: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319444,7 +319782,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319457,7 +319795,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1225047 +87: Setting the LD random seed to -547029862 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319474,13 +319812,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.3 +87: Time: 0.037 0.018 198.7 87: (ns/day) (hour/ns) -87: Performance: 456.884 0.053 +87: Performance: 243.647 0.099 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (31 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 87: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319501,7 +319839,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319514,7 +319852,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1057286 +87: Setting the LD random seed to -3244117 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319531,13 +319869,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.3 +87: Time: 0.048 0.024 199.1 87: (ns/day) (hour/ns) -87: Performance: 450.386 0.053 +87: Performance: 185.518 0.129 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (14 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (37 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 87: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319558,7 +319896,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319571,7 +319909,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 2118119419 +87: Setting the LD random seed to 1872358999 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319588,13 +319926,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.3 +87: Time: 0.040 0.020 198.8 87: (ns/day) (hour/ns) -87: Performance: 457.783 0.052 +87: Performance: 225.536 0.106 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (14 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (31 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 87: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319615,7 +319953,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.3/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -319628,7 +319966,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 1844050794 +87: Setting the LD random seed to 1602215419 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319645,19 +319983,19 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.3 +87: Time: 0.047 0.024 198.8 87: (ns/day) (hour/ns) -87: Performance: 442.289 0.054 +87: Performance: 189.646 0.127 87: Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (14 ms) -87: [----------] 12 tests from RotationWorks/RotationTest (175 ms total) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (38 ms) +87: [----------] 12 tests from RotationWorks/RotationTest (4593 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 12 tests from 1 test suite ran. (190 ms total) +87: [==========] 12 tests from 1 test suite ran. (4718 ms total) 87: [ PASSED ] 12 tests. -87/91 Test #87: MdrunRotationTests ........................... Passed 0.55 sec +87/91 Test #87: MdrunRotationTests ........................... Passed 5.46 sec test 88 Start 88: MdrunSimulatorComparison @@ -319670,7 +320008,7 @@ 88: 88: YOU HAVE 82 DISABLED TESTS 88: -88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.36 sec +88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.82 sec test 89 Start 89: MdrunVirtualSiteTests @@ -319715,10 +320053,10 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -319737,29 +320075,35 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 9.2%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.8%. +89: Average load imbalance: 15.5%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 5.7%. 89: +89: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +89: in the domain decomposition. +89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +89: You can also consider manually changing the decomposition (option -dd); +89: e.g. by using fewer domains along the box dimension in which there is +89: considerable inhomogeneity in the simulated system. 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 198.7 +89: Time: 0.029 0.015 198.5 89: (ns/day) (hour/ns) -89: Performance: 78.311 0.306 +89: Performance: 53.082 0.452 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: trr version: GMX_trn_file (single precision) 89: 89: trr version: GMX_trn_file (single precision) -89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (16 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (26 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -319771,11 +320115,6 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -319789,10 +320128,15 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -319811,34 +320155,28 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 17.0%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 6.5%. +89: Average load imbalance: 6.9%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.7%. 89: -89: NOTE: 6.5 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.1 +89: Time: 0.025 0.013 197.7 89: (ns/day) (hour/ns) -89: Performance: 109.774 0.219 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 61.017 0.393 89: Reading virtual site types... 89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (23 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (12 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319863,15 +320201,15 @@ 89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce -89: This run will generate roughly 0 Mb of data -89: artifacts. +89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -319890,33 +320228,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 15.1%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 5.8%. +89: Average load imbalance: 6.5%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.6%. 89: -89: NOTE: 5.8 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 198.3 +89: Time: 0.029 0.014 198.0 89: (ns/day) (hour/ns) -89: Performance: 103.256 0.232 +89: Performance: 53.998 0.444 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (24 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -319933,23 +320265,15 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -319958,7 +320282,15 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -319975,22 +320307,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 47 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.006 198.1 +89: Time: 0.030 0.015 198.3 89: (ns/day) (hour/ns) -89: Performance: 120.100 0.200 +89: Performance: 50.852 0.472 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading virtual site types... -89: 89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (35 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -320007,32 +320339,32 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320046,6 +320378,11 @@ 89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. +89: Reading virtual site types... +89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: 89: 89: Writing final coordinates. 89: @@ -320053,18 +320390,13 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.5 +89: Time: 0.022 0.011 197.8 89: (ns/day) (hour/ns) -89: Performance: 94.297 0.255 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... +89: Performance: 69.230 0.347 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (31 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -320091,22 +320423,22 @@ 89: error significantly. 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320120,6 +320452,8 @@ 89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: 89: Writing final coordinates. 89: @@ -320127,19 +320461,20 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.1 +89: Time: 0.025 0.013 197.6 89: (ns/day) (hour/ns) -89: Performance: 112.314 0.214 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 61.707 0.389 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading virtual site types... 89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (16 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (34 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320155,37 +320490,34 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320206,18 +320538,18 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.0 +89: Time: 0.021 0.011 197.8 89: (ns/day) (hour/ns) -89: Performance: 111.613 0.215 +89: Performance: 73.979 0.324 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading virtual site types... +89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (16 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (30 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -320234,21 +320566,8 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -320261,10 +320580,23 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320278,6 +320610,8 @@ 89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: 89: Writing final coordinates. 89: @@ -320285,18 +320619,16 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.3 +89: Time: 0.021 0.011 197.4 89: (ns/day) (hour/ns) -89: Performance: 106.726 0.225 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 73.242 0.328 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: 89: Reading virtual site types... +89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (16 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (30 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -320313,21 +320645,15 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -320340,10 +320666,16 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320364,18 +320696,18 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 197.9 +89: Time: 0.021 0.010 197.4 89: (ns/day) (hour/ns) -89: Performance: 115.380 0.208 +89: Performance: 74.596 0.322 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (31 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -320406,10 +320738,10 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -320428,35 +320760,29 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 13.0%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 5.3%. +89: Average load imbalance: 6.5%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.6%. 89: -89: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. 89: -89: NOTE: 47 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.008 198.5 +89: Time: 0.030 0.015 198.3 89: (ns/day) (hour/ns) -89: Performance: 91.526 0.262 +89: Performance: 50.953 0.471 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: 89: Reading virtual site types... -89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (13 ms) +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (25 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 89: +89: +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320484,10 +320810,10 @@ 89: 89: 89: -89: There were 4 NOTEs -89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: There were 4 NOTEs +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -320506,27 +320832,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 7.5%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.4%. +89: Average load imbalance: 5.5%. +89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.4%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.1 +89: Time: 0.039 0.020 198.2 89: (ns/day) (hour/ns) -89: Performance: 110.617 0.217 -89: Reading virtual site types... -89: Reading virtual site types... +89: Performance: 39.863 0.602 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (29 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -320545,18 +320871,10 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: -89: There are 6 non-linear virtual site constructions. Their contribution to -89: the energy error is approximated. In most cases this does not affect the -89: error significantly. -89: -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produc 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -320564,13 +320882,21 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: e artifacts. +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: +89: There are 6 non-linear virtual site constructions. Their contribution to +89: the energy error is approximated. In most cases this does not affect the +89: error significantly. +89: +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320587,13 +320913,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.006 197.8 +89: Time: 0.023 0.012 197.5 89: (ns/day) (hour/ns) -89: Performance: 122.064 0.197 +89: Performance: 65.971 0.364 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) @@ -320602,7 +320928,7 @@ 89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (15 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (32 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -320623,12 +320949,6 @@ 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -320642,10 +320962,16 @@ 89: 89: 89: There were 4 NOTEs +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -320658,6 +320984,8 @@ 89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: 89: Writing final coordinates. 89: @@ -320665,22 +320993,20 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 198.0 +89: Time: 0.025 0.012 197.7 89: (ns/day) (hour/ns) -89: Performance: 117.839 0.204 -89: Reading virtual site types... -89: Reading virtual site types... -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 62.270 0.385 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (16 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (33 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 89: +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320690,12 +321016,12 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: @@ -320705,22 +321031,22 @@ 89: error significantly. 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: There were 4 NOTEs +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: There were 4 NOTEs +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320741,18 +321067,18 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 196.8 +89: Time: 0.021 0.010 197.8 89: (ns/day) (hour/ns) -89: Performance: 113.156 0.212 +89: Performance: 74.902 0.320 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (31 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -320769,9 +321095,9 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to @@ -320785,6 +321111,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -320792,9 +321120,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320815,18 +321141,18 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 197.9 +89: Time: 0.024 0.012 197.5 89: (ns/day) (hour/ns) -89: Performance: 117.195 0.205 -89: Reading virtual site types... -89: Reading virtual site types... +89: Performance: 62.802 0.382 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (32 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -320845,9 +321171,9 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to @@ -320861,6 +321187,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -320868,9 +321196,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320887,13 +321213,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 198.2 +89: Time: 0.020 0.010 197.8 89: (ns/day) (hour/ns) -89: Performance: 124.240 0.193 +89: Performance: 77.842 0.308 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) @@ -320902,7 +321228,7 @@ 89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (15 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (30 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -320914,15 +321240,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -320935,6 +321254,15 @@ 89: 89: 89: +89: There were 4 NOTEs +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -320942,9 +321270,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -320958,25 +321284,25 @@ 89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: 89: 89: Writing final coordinates. 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 198.0 +89: Time: 0.023 0.011 198.1 89: (ns/day) (hour/ns) -89: Performance: 132.514 0.181 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 67.901 0.353 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: 89: Reading virtual site types... 89: Reading virtual site types... -89: -89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (32 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -320989,19 +321315,13 @@ 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 3 of the 6 non-bonded parameter combinations +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to @@ -321017,8 +321337,14 @@ 89: 89: There were 4 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -321034,23 +321360,23 @@ 89: 8 steps, 0.0 ps. 89: 89: Writing final coordinates. +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.8 +89: Time: 0.019 0.010 197.3 89: (ns/day) (hour/ns) -89: Performance: 132.162 0.182 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... +89: Performance: 80.773 0.297 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (30 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -321089,14 +321415,6 @@ 89: error significantly. 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -321104,7 +321422,15 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 89: @@ -321121,23 +321447,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 198.0 +89: Time: 0.025 0.012 198.4 89: (ns/day) (hour/ns) -89: Performance: 126.919 0.189 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 62.448 0.384 89: Reading virtual site types... +89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (20 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (41 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 +89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321148,14 +321475,21 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: Number of degrees of freedom in T-Coupling group System is 45.00 +89: +89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to @@ -321169,16 +321503,8 @@ 89: 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 89: @@ -321194,24 +321520,27 @@ 89: 8 steps, 0.0 ps. 89: 89: Writing final coordinates. +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (38 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 +89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 197.1 +89: Time: 0.020 0.010 197.6 89: (ns/day) (hour/ns) -89: Performance: 114.942 0.209 -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Performance: 78.048 0.308 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: -89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) +89: Generated 3 of the 6 non-bonded parameter combinations 89: -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (21 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 +89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321222,14 +321551,11 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 89: @@ -321237,14 +321563,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -321252,7 +321578,7 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 89: @@ -321269,23 +321595,23 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.8 +89: Time: 0.030 0.015 198.4 89: (ns/day) (hour/ns) -89: Performance: 123.680 0.194 +89: Performance: 51.077 0.470 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 -89: +89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.3-Debian_2024.3_2 (single precision) 89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (44 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 (0 ms) @@ -321297,12 +321623,12 @@ 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (343 ms total) +89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (677 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 37 tests from 2 test suites ran. (365 ms total) +89: [==========] 37 tests from 2 test suites ran. (829 ms total) 89: [ PASSED ] 37 tests. -89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 0.72 sec +89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 1.52 sec test 90 Start 90: EnsembleHistogramPotentialPlugin.ForceCalc @@ -321321,7 +321647,7 @@ 90: [----------] Global test environment tear-down 90: [==========] 1 test from 1 test suite ran. (0 ms total) 90: [ PASSED ] 1 test. -90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.01 sec +90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.03 sec test 91 Start 91: EnsembleBoundingPotentialPlugin.ForceCalc @@ -321340,20 +321666,20 @@ 91: [----------] Global test environment tear-down 91: [==========] 1 test from 1 test suite ran. (0 ms total) 91: [ PASSED ] 1 test. -91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.01 sec +91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.03 sec 100% tests passed, 0 tests failed out of 91 Label Time Summary: -GTest = 183.23 sec*proc (87 tests) -IntegrationTest = 92.23 sec*proc (30 tests) -MpiTest = 117.13 sec*proc (23 tests) -QuickGpuTest = 32.09 sec*proc (20 tests) -SlowGpuTest = 102.50 sec*proc (14 tests) -SlowTest = 67.00 sec*proc (13 tests) -UnitTest = 24.00 sec*proc (44 tests) +GTest = 1307.73 sec*proc (87 tests) +IntegrationTest = 839.84 sec*proc (30 tests) +MpiTest = 771.50 sec*proc (23 tests) +QuickGpuTest = 241.09 sec*proc (20 tests) +SlowGpuTest = 734.17 sec*proc (14 tests) +SlowTest = 370.73 sec*proc (13 tests) +UnitTest = 97.16 sec*proc (44 tests) -Total Test time (real) = 105.76 sec +Total Test time (real) = 707.71 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -321474,12 +321800,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -321566,10 +321892,10 @@ -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (17.1s) --- Generating done (0.8s) +-- Configuring done (133.0s) +-- Generating done (5.2s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.3/build/documentation -/usr/bin/make -j42 manual -C build/documentation +/usr/bin/make -j20 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -321581,401 +321907,425 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/manual/CMakeFiles/manual.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f 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src/gromacs/CMakeFiles/tng_io_zlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -isystem 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/tmpi_malloc.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/barrier.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/sgangle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/sgangle.png +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/muparser /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png 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/usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png +[ 1%] Built target lmfit_objlib /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -cd 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/build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/sparsematrix.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/vcrf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vcrf.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.3/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.3 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.3/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. 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/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2023/major/portability.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2023/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2023/major/miscellaneous.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2023/major/api.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2023/major/api.rst +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy 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-I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/2022.3.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.3.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/2022.4.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.4.rst -[ 1%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/2022.5.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.5.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png +[ 3%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/2022.6.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.6.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/major/highlights.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/major/highlights.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/major/features.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/major/features.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/major/performance.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/major/performance.rst +[ 3%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/major/tools.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/major/tools.rst +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2022/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/src/reduce_fast.cpp -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.3/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/2018.3.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/2018.3.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/2018.2.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/2018.2.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy.cpp -[ 1%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/2018.1.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/highlights.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/highlights.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/features.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/features.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/performance.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/performance.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/tools.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/tools.rst +[ 7%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/muparser/src/muParserBytecode.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst @@ -321984,13 +322334,11 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/2016.4.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/2016.4.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/2016.3.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/2016.3.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/2016.2.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/2016.2.rst +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/2016.1.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/2016.1.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/major/highlights.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/major/highlights.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/major/new-features.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/major/new-features.rst -[ 1%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/major/performance.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/major/performance.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/angle.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/major/tools.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/major/tools.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/2016/major/removed-features.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst @@ -321998,21 +322346,19 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/release-notes/older/index.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/older/index.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/user-guide/cmdline.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/user-guide/cmdline.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/user-guide/deprecation-policy.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/user-guide/faq.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/user-guide/floating-point.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/user-guide/floating-point.rst -[ 3%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/index.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/preface.rst 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-MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/topologies/parameter-files.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/topologies/molecule-definition.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst cd 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/build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/references.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/references.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/GMX_logos/gmx_falcon_blue.png /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_falcon_blue.png -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/plotje.png /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/plotje.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/xvgr.png /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/xvgr.png -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/fbposres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fbposres.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/algorithms.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/algorithms.rst cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/periodic-boundary-conditions.rst 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copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/radial-distribution-function.rst /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/radial-distribution-function.rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/special/plots/gaussians.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/special/plots/gaussians.png +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/correlation-function.rst 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/build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hpr-wheel.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/dd-cells.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-cells.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/dd-tric.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-tric.pdf -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf @@ -322192,9 +322489,11 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf +cd /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/muparser/src/muParserError.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/fbposres.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fbposres.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/f-dih.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dih.pdf +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/f-dr.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dr.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/fig-02.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-02.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf @@ -322206,6 +322505,7 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/subst-im.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/subst-im.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/tetra-im.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/tetra-im.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/functions/plots/vcrf.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vcrf.pdf @@ -322230,6 +322530,7 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/hbond-insert.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond-insert.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/hbond.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf @@ -322237,12 +322538,39 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.3/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 29%] Built target sphinx-input-rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-image-conversion-timestamp.txt -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 33%] Built target sphinx-image-conversion +[ 33%] Built target sphinx-input-rst +cd /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/external/muparser/src/muParserInt.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [ 35%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g 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'/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 35%] Built target options cd /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTest.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" cd /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so @@ -322261,34 +322589,32 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 35%] Built target options -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [ 38%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/decidesimulationworkload.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/reportgpuusage.cpp -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/computeglobalselement.cpp +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src 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/build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/energydata.cpp @@ -322307,12 +322633,12 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include 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/build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/statepropagatordata.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 38%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 38%] Built target taskassignment -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [ 40%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' @@ -322717,26 +323043,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/correlationfunctions/include 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/build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_mdmat.cpp -cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmeig.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_nmeig.cpp /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)': /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=] 841 | sprintf(c, "%%d%s", str2); /* append '%s' and extention to filename */ @@ -322782,6 +323088,28 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 32 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include 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/build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_nmr.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/include 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-isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -MF 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sorient.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_sorient.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -isystem /build/reproducible-path/gromacs-2024.3/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.3/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.3/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_spatial.cpp.o -c /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxana/gmx_spatial.cpp @@ -323173,9 +323499,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' @@ -323184,6 +323510,7 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/md.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.3/build/documentation/lib cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/session.cpp @@ -323192,7 +323519,6 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.3/src/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.3/src -I/build/reproducible-path/gromacs-2024.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.3/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.3/api/gmxapi/cpp/tpr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.3/build/documentation/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [ 98%] Built target gmx cd /build/reproducible-path/gromacs-2024.3/build/documentation/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 @@ -323264,9 +323590,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ @@ -358958,7 +359284,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (888 pages, 13327312 bytes). +Output written on gromacs.pdf (888 pages, 13327311 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -361510,7 +361836,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (897 pages, 13730860 bytes). +Output written on gromacs.pdf (897 pages, 13730910 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.3/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -364057,7 +364383,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (897 pages, 13730796 bytes). +Output written on gromacs.pdf (897 pages, 13730792 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [100%] Built target pdf @@ -364074,7 +364400,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -j42 man -C build/documentation +/usr/bin/make -j20 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -364088,146 +364414,146 @@ /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/muparser /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build [ 4%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 4%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 4%] Built target lmfit_objlib +[ 4%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 6%] Built target tng_io_zlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 6%] Built target mdrun_objlib +[ 6%] Built target linearalgebra +[ 7%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 7%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 9%] Built target tng_io_zlib -[ 9%] Built target mdrun_objlib -[ 9%] Built target scanner -[ 9%] Built target lmfit_objlib -[ 32%] Built target sphinx-input-rst -[ 32%] Built target linearalgebra -[ 32%] Built target energyanalysis -[ 33%] Built target tng_io_obj -[ 33%] Built target muparser -[ 35%] Built target thread_mpi -[ 35%] Built target gmx_objlib -[ 35%] Built target options +[ 7%] Built target muparser +[ 7%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 7%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 38%] Built target colvars_objlib +[ 20%] Built target scanner +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 29%] Built target thread_mpi +[ 35%] Built target sphinx-input-rst +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 38%] Built target colvars_objlib [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -364237,15 +364563,15 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 38%] Built target taskassignment +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 38%] Built target taskassignment [ 40%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' @@ -364309,9 +364635,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.3/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.3/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' @@ -364320,7 +364646,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -j42 webpage -C build/documentation +/usr/bin/make -j20 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -364333,194 +364659,194 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/muparser /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen 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Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 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/build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +[ 4%] Built target sphinx-image-conversion +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/external/muparser /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/_deps/muparser-build 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'/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 6%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +[ 7%] Built target thread_mpi +[ 9%] Built target tng_io_zlib +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 9%] Built target release-version-info +[ 9%] Built target lmfit_objlib +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +[ 9%] Built target linearalgebra +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs /build/reproducible-path/gromacs-2024.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +[ 9%] Built target muparser +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 0%] Built target scanner -[ 4%] Built target sphinx-image-conversion -[ 6%] Built target tng_io_zlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 6%] Built target linearalgebra -[ 7%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 7%] Built target lmfit_objlib -[ 7%] Built target mdrun_objlib -[ 7%] Built target muparser -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 7%] Built target gmx_objlib -[ 9%] Built target thread_mpi [ 9%] Built target options -[ 9%] Built target energyanalysis -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 9%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 9%] Built target doxygen-source-timestamp +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +[ 9%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.3/cmake/gmxConfigureVersionInfo.cmake /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 12%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 9%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.3/cmake/gmxConfigureVersionInfo.cmake +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 12%] Built target colvars_objlib make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[ 12%] Built target mdrun_objlib [ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +[ 38%] Built target sphinx-input-rst /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 38%] Built target doxygen-source-timestamp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 38%] Built target sphinx-input-rst -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [ 38%] Built target doxygen-version +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 38%] Built target taskassignment -[ 40%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/depgraphs +[ 38%] Built target taskassignment +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake +[ 40%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. @@ -364548,10 +364874,10 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[ 98%] Built target gmx [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' @@ -364606,9 +364932,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.3/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.3/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -364641,18 +364967,18 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/electricfield.cpp:174: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/checkpointdata.h:247: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdtypes/checkpointdata.h:247: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -364857,13 +365183,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.3/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.3 -B /build/reproducible-path/gromacs-2024.3/build/documentation -o /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... @@ -364883,21 +365209,21 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [100%] Built target dep-graphs-dot /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/depgraphs -cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake +cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. @@ -364924,12 +365250,12 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/selectioncollection.cpp:964: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:81: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found @@ -365420,16 +365746,16 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/pme.h:316: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found @@ -366271,6 +366597,15 @@ cd /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.3/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [100%] Built target doxygen-lib +/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv +/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr +/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging +/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig +/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler +/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ +/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' +[100%] Built target webpage-sphinx The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -366288,19 +366623,19 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/applied_forces/electricfield.cpp:174: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2024.3/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -366423,22 +366758,22 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:85: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmesolvetest.cpp:414: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/ewald/tests/pmegathertest.cpp:429: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:251: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft_mpi.cpp:263: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fft/tests/fft_mpi.cpp:267: warning: Member inputBackends (variable) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:73: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:74: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/filetypes.cpp:62: warning: Member TypeAndName (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/filetypes.cpp:64: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/filetypes.cpp:115: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/filetypes.cpp:124: warning: Member prefixes (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:73: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:74: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/fileio/tests/xvgio.cpp:63: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:97: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:511: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. @@ -366489,11 +366824,15 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:506: warning: Member getHardwareVersionFromIntelProductConfig(const IntelProductConfig productConfig) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:517: warning: Member getProductConfigFromPciExpressID(unsigned int pciExpressID) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:129: warning: Member c_pciExpressIdsForProduct (variable) of file device_management_sycl_intel_device_ids.cpp is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/hardwaretopology.cpp:1099: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/hardwaretopology.cpp:1178: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/hardware/tests/mockhardwaretopology.cpp:162: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3080: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3082: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3098: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3109: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. @@ -366514,32 +366853,28 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3080: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3082: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3098: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/bonded.cpp:3109: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/pairs.cpp:164: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/pairs.cpp:200: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/nrjac.cpp:52: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/nrjac.cpp:62: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/nrjac.cpp:175: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/nrjac.cpp:185: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/nrjac.cpp:194: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/math/tests/optimization.cpp:60: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/energyoutput.h:84: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/energyoutput.h:86: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/energyoutput.h:88: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:451: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/tests/constrtestrunners.h:58: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/energyoutput.cpp:93: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/mdlib/energyoutput.cpp:95: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. @@ -366689,9 +367024,9 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests/kernel_test.cpp:467: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/nbnxm/tests/kernel_test.cpp:783: warning: Member testKernelTypes (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/pbc.cpp:1421: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/pbc_simd.cpp:52: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/tests/com.cpp:118: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/pbcutil/pbc.cpp:1421: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/compiler.cpp:2017: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/compiler.cpp:1832: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2024.3/src/gromacs/selection/compiler.cpp:1754: warning: found documented return type for init_method that does not return anything @@ -366802,11 +367137,11 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/symtab.cpp:326: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/topology/symtab.cpp:326: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/dssp.cpp:73: warning: Member DsspTestParamsDsspNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/dssp.cpp:74: warning: Member DsspTestParamsGromacsNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/dssp.cpp:75: warning: Member DsspTestParamsDsspNoNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. @@ -366818,7 +367153,6 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/modules/hbond.cpp:167: warning: Member c_maxHydrogenBonds (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp:70: warning: Member HbondTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp:68: warning: Member ScatteringTestDirectModeParams (typedef) of namespace gmx::test::anonymous_namespace{scattering.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/cstringutil.cpp:100: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. warning: Included by graph for 'fatalerror.h' not generated, too many nodes (104), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/fatalerror.h:217: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/fatalerror.h:218: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. @@ -366841,6 +367175,15 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:211: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/include/gromacs/utility/strconvert.h:215: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. @@ -366853,15 +367196,7 @@ /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.3/src/gromacs/utility/tests/cstringutil.cpp:100: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. /build/reproducible-path/gromacs-2024.3/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:400: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.3/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found @@ -368176,15 +368511,6 @@ make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' [100%] Built target doxygen-all -/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv -/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr -/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging -/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig -/build/reproducible-path/gromacs-2024.3/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler -/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ -/build/reproducible-path/gromacs-2024.3/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/documentation' -[100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/documentation' cd /build/reproducible-path/gromacs-2024.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/docs /build/reproducible-path/gromacs-2024.3/build/documentation /build/reproducible-path/gromacs-2024.3/build/documentation/docs /build/reproducible-path/gromacs-2024.3/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake "--color=" @@ -368206,7 +368532,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp +/usr/bin/make -j20 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -368215,109 +368541,109 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +[ 2%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 2%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +[ 4%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 4%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 8%] Built target colvars_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 8%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target lmfit_objlib -[ 2%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 2%] Built target scanner -[ 2%] Built target linearalgebra -[ 4%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target gmx_objlib -[ 4%] Built target mdrun_objlib -[ 4%] Built target energyanalysis +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 8%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 4%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 8%] Built target colvars_objlib +[ 8%] Built target energyanalysis +[ 8%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 8%] Built target mdrun_objlib make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 8%] Built target pulling @@ -368334,10 +368660,10 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[ 8%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[ 8%] Built target taskassignment [ 11%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' @@ -368352,36 +368678,36 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' [ 95%] Built target gmx [ 95%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend -[ 97%] Built target nblib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +[ 97%] Built target nblib +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" @@ -368389,46 +368715,46 @@ cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -[100%] Built target argon-forces-integration [100%] Built target gmxapi_extension_resources -[100%] Built target methane-water-integration /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" +[100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' +[100%] Built target gmxapi_extension_test [100%] Built target _gmxapi [100%] Built target gmxapi_extension_ensemblepotential -[100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi' cd /build/reproducible-path/gromacs-2024.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.3/build/mpi /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" @@ -368450,452 +368776,452 @@ -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ps.m2p --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: 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+-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Installing: 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--- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ps.m2p -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/random.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: 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Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sw.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/README --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.zsh @@ -368910,55 +369236,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Installing: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9 @@ -368974,229 +369300,229 @@ -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-current.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-order.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-select.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Installing: 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Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp +/usr/bin/make -j20 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2024.3/build/mpi-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Entering directory 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done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 0%] Built target lmfit_objlib +[ 2%] Built target thread_mpi +[ 2%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' 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make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target release-version-info +[ 6%] Built target mdrun_objlib [ 8%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 12%] Built target colvars_objlib -[ 14%] Built target pulling +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/mpi-dp 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api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' @@ -369232,37 +369558,37 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +[ 97%] Built target gmxapi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -[ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" cd 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/build/reproducible-path/gromacs-2024.3/build/mpi-dp /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/mpi-dp' make[3]: Nothing to be done for 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Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: 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+-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.zsh @@ -369735,55 +370061,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9 @@ -369799,110 +370125,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: 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install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp +/usr/bin/make -j20 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/basic/CMakeFiles /build/reproducible-path/gromacs-2024.3/build/basic//CMakeFiles/progress.marks @@ -369911,110 +370237,110 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 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src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' +cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 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/build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/options 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 0%] Built target scanner +[ 0%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 1%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 1%] 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Built target tng_io_obj +[ 5%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 1%] Built target mdrun_objlib -[ 1%] Built target gmx_objlib -[ 5%] Built target thread_mpi -[ 7%] Built target options +[ 5%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 7%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -[ 7%] Built target release-version-info -[ 11%] Built target colvars_objlib +[ 7%] Built target gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 11%] Built target colvars_objlib [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -370027,9 +370353,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' +[ 13%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' @@ -370046,9 +370372,9 @@ /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/share/template /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/share/template /build/reproducible-path/gromacs-2024.3/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic /build/reproducible-path/gromacs-2024.3/build/basic/src/programs /build/reproducible-path/gromacs-2024.3/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' @@ -370056,29 +370382,29 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic' cd /build/reproducible-path/gromacs-2024.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib 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Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.zsh @@ -370567,100 +370893,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/topology_enums.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/atomprop.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/topology/symtab.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection/selectioncollection.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection/selectionoption.h -- Installing: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection/position.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/fileio/tpxio.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/timeunitmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/basicoptions.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/filenameoption.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/basicoptions.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/optionflags.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/ivaluestore.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/abstractoption.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/optionfiletype.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/timeunitmanager.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectory -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/restraint --- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -370671,55 +370997,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -370737,110 +371063,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic' -/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp +/usr/bin/make -j20 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.3/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.3 -B/build/reproducible-path/gromacs-2024.3/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.3/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2024.3/build/basic-dp//CMakeFiles/progress.marks @@ -370849,125 +371175,125 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.3-Debian_2024.3_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.3-2 -P /build/reproducible-path/gromacs-2024.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +[ 0%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target scanner -[ 0%] Built target lmfit_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 0%] Built target linearalgebra -[ 0%] Built target energyanalysis [ 1%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 1%] Built target mdrun_objlib +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend [ 5%] Built target thread_mpi -[ 5%] Built target gmx_objlib -[ 7%] Built target options +[ 5%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 5%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 9%] Built target colvars_objlib +[ 11%] Built target options +[ 11%] Built target energyanalysis +[ 11%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 7%] Built target release-version-info +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 11%] Built target colvars_objlib +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 11%] Built target gmx_objlib [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 13%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -370987,14 +371313,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.3/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -371005,22 +371326,27 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -[ 94%] Built target gmx -[ 96%] Built target gmxapi -[ 98%] Built target nblib +[ 94%] Built target gmxapi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +[ 96%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +[ 98%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' cd /build/reproducible-path/gromacs-2024.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.3 /build/reproducible-path/gromacs-2024.3/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' @@ -371038,452 +371364,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: 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+-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/GMXRC.zsh @@ -371498,55 +371824,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9 @@ -371562,108 +371888,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-gyrate.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.3/build/basic-dp' perl -lne 'print' /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion.bash \ /build/reproducible-path/gromacs-2024.3/debian/tmp/usr/bin/gmx-completion-*.bash > \ @@ -371689,9 +372015,9 @@ Now scanning "/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc", found 23452 files. Now have 23452 files in total. Removed 0 files due to nonunique device and inode. -Total size is 376659388 bytes or 359 MiB -Removed 7982 files due to unique sizes from list. 15470 files left. -Now eliminating candidates based on first bytes: removed 3322 files from list. 12148 files left. +Total size is 376660569 bytes or 359 MiB +Removed 7980 files due to unique sizes from list. 15472 files left. +Now eliminating candidates based on first bytes: removed 3324 files from list. 12148 files left. Now eliminating candidates based on last bytes: removed 1745 files from list. 10403 files left. Now eliminating candidates based on sha1 checksum: removed 3288 files from list. 7115 files left. It seems like you have 7115 files that are not unique @@ -371700,8270 +372026,8270 @@ Now making symbolic links. creating Making 4132 links. symlinks -r -s -c /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02msd_8cpp_03_1_1MsdMatcher__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1ModuleHelpTopic__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> classgmx_1_1TimeUnitBehavior__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__inherit__graph.svg -> classgmx_1_1test_1_1TestException__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__inherit__graph.svg -> classgmx_1_1OutputSelector__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1RootHelpTopic__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ConfMatch__inherit__graph.svg -> classgmx_1_1test_1_1ConfMatch__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> classgmx_1_1SelectionOptionBehavior__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionStorage__inherit__graph.svg -> classgmx_1_1FileNameOptionStorage__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataProxy__inherit__graph.svg -> classgmx_1_1AnalysisDataProxy__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__inherit__graph.svg -> classgmx_1_1anonymous__namespace_02cmdlinehelpmodule_8cpp_03_1_1CommandsHelpTopic__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1XvgMatch__coll__graph.svg -changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_1.svg -> ../html-full/inherit_graph_20.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000085_000002.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000085_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000085_000002.xhtml -> ../html-full/dir_000085_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPreprocessResidue-members.xhtml +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> ../../html-full/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_109.svg -> ../html-full/inherit_graph_239.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_17.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_17.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_17.svg -> ../html-full/msc_inline_mscgraph_17.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter-members.xhtml -> ../html-full/classgmx_1_1IOutputAdapter-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataStorageFrame-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataStorageFrame-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataStorageFrame-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataStorageFrame-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueConverterSimple.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple.xhtml -> ../html-full/classgmx_1_1OptionValueConverterSimple.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg +absolute: 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-> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml -> ../html-full/dir_a504950c834d58a27b0bd71a5abd3a11.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1QMInputFileName-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1QMInputFileName-members.xhtml -> ../html-full/structgmx_1_1QMInputFileName-members.xhtml -absolute: 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../html-full/structObservablesHistory-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.css -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.css -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.css -> ../html-full/doxygen.css -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/groupcoord_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/groupcoord_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/groupcoord_8h__incl.svg -> ../html-full/groupcoord_8h__incl.svg -absolute: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithVirial-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial-members.xhtml -> ../html-full/classgmx_1_1ForceWithVirial-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_392.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_659.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_392.svg -> ../html-full/inherit_graph_659.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream-members.xhtml -> ../html-full/classgmx_1_1StandardInputStream-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DevelopmentFeatureFlags-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags-members.xhtml -> ../html-full/structgmx_1_1DevelopmentFeatureFlags-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ConstraintsParam-members.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Update-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Update-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Update-members.xhtml -> ../html-full/classgmx_1_1Update-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_34.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_36.png +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_34.png -> ../html-full/form_36.png +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__coll__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Selection-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Selection-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Selection-members.xhtml -> ../html-full/classgmx_1_1Selection-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData-members.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta__coll__graph.svg -> ../html-full/structSystemMomenta__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_338.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_555.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_338.svg -> ../html-full/inherit_graph_555.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExponentialMovingAverageState-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState-members.xhtml -> ../html-full/structgmx_1_1ExponentialMovingAverageState-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000157.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000025_000157.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000157.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial__coll__graph.svg -> ../html-full/classgmx_1_1ForceWithVirial__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setvelocities_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setvelocities_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setvelocities_8h__incl.svg -> ../html-full/setvelocities_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyCalculationFrequencyErrors-members.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1no__delete-members.xhtml -> ../html-full/structgmx_1_1no__delete-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1WriteCheckpointDataHolder-members.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8cpp.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nvshmem__utils_8cpp.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nvshmem__utils_8cpp.xhtml -> ../html-full/nvshmem__utils_8cpp.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> 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-> ../html-full/classgmx_1_1PaddedVector-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structNumPmeDomains-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains-members.xhtml -> ../html-full/structNumPmeDomains-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_408.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_675.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_408.svg -> ../html-full/inherit_graph_675.svg absolute: 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../html-full/classgmx_1_1IOptionManager-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomset_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/localatomset_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomset_8h__incl.svg -> ../html-full/localatomset_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_23.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_23.png -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_23.png -> ../html-full/form_23.png -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_517.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_970.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_517.svg -> ../html-full/inherit_graph_970.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg -> ../html-full/dir_991d69cdcf3b0071ea60d8f00677bf1a_dep.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_116.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_250.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_116.svg -> ../html-full/inherit_graph_250.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_519.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_972.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_519.svg -> ../html-full/inherit_graph_972.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/displacement_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/displacement_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/displacement_8h__incl.svg -> ../html-full/displacement_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogLevelHelper-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LogLevelHelper-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LogLevelHelper-members.xhtml -> ../html-full/classgmx_1_1LogLevelHelper-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDouble-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdDouble-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDouble-members.xhtml -> ../html-full/classgmx_1_1SimdDouble-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_j.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_j.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_j.xhtml -> ../html-full/namespacemembers_func_j.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_332.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_546.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_332.svg -> ../html-full/inherit_graph_546.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CubicSplineTable-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> ../html-full/classgmx_1_1CubicSplineTable-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_394.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_661.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_394.svg -> ../html-full/inherit_graph_661.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenameoption_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__incl.svg -> ../html-full/filenameoption_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDModulesNotifier-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MDModulesNotifier-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MDModulesNotifier-members.xhtml -> ../html-full/classgmx_1_1MDModulesNotifier-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_33_dark.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_35_dark.png -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_33_dark.png -> ../html-full/form_35_dark.png -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyInformation-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TopologyInformation-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TopologyInformation-members.xhtml -> ../html-full/classgmx_1_1TopologyInformation-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule-members.xhtml -> ../html-full/classgmx_1_1RestraintMDModule-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerWrapper.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerWrapper.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerWrapper.xhtml -> ../html-full/classGpuRegionTimerWrapper.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_3.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_24.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_3.svg -> ../html-full/inherit_graph_24.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datastorage_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/datastorage_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/datastorage_8h__incl.svg -> ../html-full/datastorage_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BasicVector.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector.xhtml -> ../html-full/classgmx_1_1BasicVector.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basedefinitions_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basedefinitions_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basedefinitions_8h__incl.svg -> ../html-full/basedefinitions_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_180.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_330.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_180.svg -> ../html-full/inherit_graph_330.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modularsimulator.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_modularsimulator.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modularsimulator.xhtml -> ../html-full/page_modularsimulator.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__sycl_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__sycl_8h.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__sycl_8h.xhtml -> ../html-full/gpuregiontimer__sycl_8h.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPositions.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPositions.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPositions.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPositions.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOutputAdapter-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOutputAdapter-members.xhtml -> ../html-full/classgmx_1_1IOutputAdapter-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineprogramcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineprogramcontext_8h__incl.svg -changed: 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-changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MrcDensitySkewData.xhtml -> ../html-full/structgmx_1_1MrcDensitySkewData.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg -> ../html-full/dir_9223769e7949ef0e535eb89ee496ca73_dep.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000002.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000002.xhtml 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_37_dark.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39_dark.png -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_37_dark.png -> ../html-full/form_39_dark.png -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000008_000002.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000008_000002.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000008_000002.xhtml -> ../html-full/dir_000008_000002.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_42.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_51.png -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_42.png -> ../html-full/form_51.png -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetForceSupportedFiles__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_377.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_617.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_377.svg -> ../html-full/inherit_graph_617.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classListedForces-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classListedForces-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classListedForces-members.xhtml -> ../html-full/classListedForces-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml -> ../html-full/classgmx_1_1test_1_1IFileMatcherSettings-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeBuilder-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeBuilder-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeBuilder-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyanalysisframe_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/energyanalysisframe_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/energyanalysisframe_8h__incl.svg -> ../html-full/energyanalysisframe_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/futil_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/futil_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/futil_8h__incl.svg -> ../html-full/futil_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_540.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1023.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_540.svg -> ../html-full/inherit_graph_1023.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iserializer_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iserializer_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/iserializer_8h__incl.svg -> ../html-full/iserializer_8h__incl.svg absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DevelopmentFeatureFlags.xhtml changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1DevelopmentFeatureFlags.xhtml -> ../html-full/structgmx_1_1DevelopmentFeatureFlags.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/register_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/register_8h.xhtml -> ../html-full/register_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Float-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Float-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Float-members.xhtml -> ../html-full/classgmx_1_1Simd4Float-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_188.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_337.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_188.svg -> ../html-full/inherit_graph_337.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetPrecision__coll__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpManager-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HelpManager-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HelpManager-members.xhtml -> ../html-full/classgmx_1_1HelpManager-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_368.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_601.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_368.svg -> ../html-full/inherit_graph_601.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_energyanalysisframework.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_energyanalysisframework.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_energyanalysisframework.xhtml -> ../html-full/page_energyanalysisframework.xhtml absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1PotSwitch_01_4-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionbehavior_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoptionbehavior_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionbehavior_8h__incl.svg -> ../html-full/selectionoptionbehavior_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -> ../html-full/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000002.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000045_000002.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000045_000002.xhtml -> ../html-full/dir_000045_000002.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000067_000062.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000067_000062.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000067_000062.xhtml -> ../html-full/dir_000067_000062.xhtml -absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000000_000164.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000000_000164.xhtml -changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000000_000164.xhtml -> ../html-full/dir_000000_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000002.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000071_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000002.xhtml -> ../html-full/dir_000071_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000151.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000151.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000151.xhtml -> ../html-full/dir_000097_000151.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_239.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_414.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_239.svg -> ../html-full/inherit_graph_414.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo-members.xhtml -> ../html-full/classgmx_1_1IntegerOptionInfo-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MessageStringContext-members.xhtml -> ../html-full/classgmx_1_1MessageStringContext-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1ModuleSelection__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic-members.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__coll__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_41.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_91.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_41.svg -> ../html-full/inherit_graph_91.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000053_000051.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000053_000051.xhtml +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000025_000087.xhtml -> ../html-full/dir_000025_000087.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classnbnxn__cycle__t-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classnbnxn__cycle__t-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classnbnxn__cycle__t-members.xhtml -> ../html-full/classnbnxn__cycle__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/closed.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/closed.png +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> classgmx_1_1MissingElementConnectionError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_1.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_20.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_1.svg -> ../html-full/inherit_graph_20.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000085_000002.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000086_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000085_000002.xhtml -> ../html-lib/dir_000086_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_28.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> ../html-full/inherit_graph_28.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000082_000163.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000083_000164.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000082_000163.xhtml -> ../html-full/dir_000083_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_177.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> ../html-full/inherit_graph_177.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_37.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> ../html-full/inherit_graph_37.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbcenums_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> ../html-lib/pbcenums_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_4.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> ../../html-lib/search/enums_4.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_5.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_5.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classJClusterList-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classJClusterList-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classJClusterList-members.xhtml -> ../html-full/classJClusterList-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__energyanalysis.svg -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_8.svg -> ../html-full/inherit_graph_45.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64Option__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Int64Option__inherit__graph.svg -> ../html-full/classgmx_1_1Int64Option__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionPosition-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionPosition-members.xhtml 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectioncollection_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectioncollection_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectioncollection_8h.xhtml -> ../html-lib/selectioncollection_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_66.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_234.svg +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadaptercontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputadaptercontainer_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadaptercontainer_8h__incl.svg -> ../html-full/outputadaptercontainer_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPackedJClusterList-members.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignal.xhtml -> ../html-full/classgmx_1_1SimulationSignal.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml -> ../html-full/dir_4d2c8473c6e5680e4aca5a3e3e5886dd.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_35.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_143.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_35.svg -> ../html-full/inherit_graph_143.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_115.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_526.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_115.svg -> ../html-full/inherit_graph_526.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__enerdata__t-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__enerdata__t-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__enerdata__t-members.xhtml -> ../html-full/structgmx__enerdata__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/programcontext_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/programcontext_8h.xhtml -> ../html-lib/programcontext_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testmodule_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h.xhtml -> ../html-lib/testmodule_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_80.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_334.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_80.svg -> ../html-full/inherit_graph_334.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_7e013631519469366ffd6bf609372539.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_7e013631519469366ffd6bf609372539.xhtml +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25_dark.png -> ../html-full/form_38_dark.png +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker.xhtml -> ../html-lib/classgmx_1_1DiagonalMasker.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution.xhtml +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo-members.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_5.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_5.png +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_5.png -> ../html-full/form_5.png +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/isectionstorage_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h.xhtml -> ../html-lib/isectionstorage_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_194.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_972.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_194.svg -> ../html-full/inherit_graph_972.svg +absolute: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProperties-members.xhtml -> ../html-full/classAtomProperties-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h.xhtml -> ../html-lib/uniformintdistribution_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProxy-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProxy-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classAtomProxy-members.xhtml -> ../html-full/classAtomProxy-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_j.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_j.xhtml +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisData__inherit__graph.svg -> ../html-lib/classgmx_1_1AbstractAnalysisData__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionfiletype_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h.xhtml -> ../html-lib/optionfiletype_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000093_000079.xhtml -> ../html-full/dir_000094_000080.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListRange-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListRange-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListRange-members.xhtml -> ../html-full/classIListRange-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_34.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_142.svg +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/average_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/average_8h__dep__incl.svg -> ../html-lib/average_8h__dep__incl.svg 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector-members.xhtml -> ../html-full/classgmx_1_1OutputRequirementOptionDirector-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> ../html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General.xhtml -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms-members.xhtml -> ../html-full/classgmx_1_1SetAtoms-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plot_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__incl.svg -> ../html-full/plot_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_23.png -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_36.png +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_23.png -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000079.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000073_000080.xhtml +changed: 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringFormatter.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter.xhtml -> ../html-full/classgmx_1_1StringFormatter.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fixedcapacityvector_8h__incl.svg -> 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/build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum__coll__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum__coll__graph.svg -> ../html-full/structSystemMomentum__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager-members.xhtml +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionManager-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp__incl.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/template_8cpp__incl.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp__incl.svg -> ../html-full/template_8cpp__incl.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_611.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> ../html-full/inherit_graph_611.svg +absolute: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.3/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg dh_bash-completion -i dh_lintian -i dh_link -i @@ -379991,17 +380317,17 @@ dh_shlibdeps -pgromacs -L libgromacs9 -l debian/libgromacs9/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'gromacs' in '../gromacs_2024.3-2_amd64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.3-2_amd64.deb'. dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.3-2_amd64.deb'. dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.3-2_amd64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.3-2_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.3-2_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.3-2_amd64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.3-2_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.3-2_amd64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.3-2_amd64.deb'. +dpkg-deb: building package 'gromacs' in '../gromacs_2024.3-2_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.3-2_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2024.3-2_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2024.3-2_amd64.changes @@ -380010,12 +380336,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2829885/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3770655 and its subdirectories -I: Current time: Mon Dec 8 09:34:55 -12 2025 -I: pbuilder-time-stamp: 1765229695 +I: removing directory /srv/workspace/pbuilder/2829885 and its subdirectories +I: Current time: Wed Nov 6 08:18:46 +14 2024 +I: pbuilder-time-stamp: 1730830726